85541-42-0 (十八烷-1-(13C)酸,Stearic Acid-1-13C)

快速询单

结构式：

十八烷-1-(13C)酸MOL文件

CAS号：

85541-42-0

中文名称：

十八烷-1-(13C)酸

英文名称：

Stearic Acid-1-13C

分子式：

C₁₈H₃₆O₂

分子量：

285.4699010849

十八烷-1-(13C)酸(85541-42-0)名称与标识符

名称

中文别名：

十八烷-1-(13C)酸;L-α-甘油磷酸胆碱;十八烷酸-1-13C;硬脂酸;硬脂酸-1-13C;橡胶级硬脂酸;

英文别名：

OCTADECANOIC ACID-1-13C;Stearic Acid-1-13C;1-[13C]-stearic acid;1-Heptadecanecarboxylic Acid-13C;n-Octadecanoic Acid-13C;octadecanoic acid;OCTADECANOIC ACID-13C;stearic-1-13C acid;Stearophanic Acid-13C;Stearic Acid;1-13C-Octadecanoic acid;HY-B2219S;starbld0016661;QIQXTHQIDYTFRH-CPZJZEHKSA-N;DTXSID70583512;Octadecanoicacid-1-13c;Stearic acid-1-13C, 99 atom % 13C;SCHEMBL1331390;AKOS030243052;(113C)octadecanoic acid;CS-0202858;(1-~13~C)Octadecanoic acid;Stearic Acid-13C;85541-42-0;

标识符

MDL：

MFCD00002753

InChIKey：

QIQXTHQIDYTFRH-CPZJZEHKSA-N

Inchi：

1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i18+1

SMILES：

C(CCCCC[13C](=O)O)CCCCCCCCCCC

十八烷-1-(13C)酸(85541-42-0)物化性质

实验特性

LogP : 6.33250
PSA : 37.30000
折射率 : 1.455
沸点 : 361 °C(lit.)
熔点 : 68-70 °C(lit.)
闪点 : 113℃
颜色与性状 : 未确定
溶解性 : 未确定
密度 : 0.888

计算特性

精确分子量 : 285.27500
氢键供体数量 : 1
氢键受体数量 : 2
可旋转化学键数量 : 16
同位素质量 : 285.274885222g/mol
重原子数量 : 20
复杂度 : 202
同位素原子数量 : 1
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 无
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 37.3Å²

十八烷-1-(13C)酸(85541-42-0)安全信息

十八烷-1-(13C)酸(85541-42-0)推荐厂家更多厂家(19)

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十八烷-1-(13C)酸(85541-42-0)合成路线

合成路线：1 步

112-76-5

1072315-89-9

_69%

85541-42-0

反应条件：

1.1 Catalysts: Tri-o-tolylphosphine , Tris(dibenzylideneacetone)dipalladium Solvents: Toluene
1.2 Reagents: 4-(Dimethylamino)pyridine Catalysts: Dichloro[(1,2,5,6-η)-1,5-cyclooctadiene]palladium , Tri-tert-butylphosphonium tetrafluoroborate Solvents: N-Methyl-2-pyrrolidone ; 5 min, 75 °C; overnight, 75 °C
1.3 Reagents: Sodium hydroxide Solvents: 1,4-Dioxane , Water ; rt → 60 °C

参考文献：

Palladium-Catalyzed Carbon Isotope Exchange on Aliphatic and Benzoic Acid Chlorides

Gauthier, Donald R. ; et al, Journal of the American Chemical Society, 2018, 140(46), 15596-15600

合成路线：1 步

反应条件：

1.1 Reagents: Disodium ethylenediaminetetraacetate , Sodium chloride , Calcium chloride Catalysts: Phospholipase A2 Solvents: Diethyl ether , Methanol , Water ; 80 min, pH 7.4; 100 min, pH 7.4

参考文献：

The total synthesis of 2-O-arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine-1,3,1'-13C3 and -2,1'-13C2 by a novel chemoenzymatic method

Duclos, Richard I. Jr., Chemistry and Physics of Lipids, 2010, 163(1), 102-109

合成路线：2 步

反应条件：

1.1 Solvents: Isopropanol , Chloroform , Dimethylformamide ; 1 d, 50 °C
2.1 Reagents: Disodium ethylenediaminetetraacetate , Sodium chloride , Calcium chloride Catalysts: Phospholipase A2 Solvents: Diethyl ether , Methanol , Water ; 80 min, pH 7.4; 100 min, pH 7.4

参考文献：

The total synthesis of 2-O-arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine-1,3,1'-13C3 and -2,1'-13C2 by a novel chemoenzymatic method

Duclos, Richard I. Jr., Chemistry and Physics of Lipids, 2010, 163(1), 102-109

合成路线：3 步

反应条件：

1.1 Reagents: Pyridine Solvents: Diethyl ether ; 5 min, rt; 15 min, rt
1.2 Solvents: Diethyl ether ; 15 min, rt; 4 h, 55 °C; 55 °C → 0 °C
1.3 Reagents: Water ; 2 min, 0 °C; 5 min, 0 °C
2.1 Solvents: Isopropanol , Chloroform , Dimethylformamide ; 1 d, 50 °C
3.1 Reagents: Disodium ethylenediaminetetraacetate , Sodium chloride , Calcium chloride Catalysts: Phospholipase A2 Solvents: Diethyl ether , Methanol , Water ; 80 min, pH 7.4; 100 min, pH 7.4

参考文献：

The total synthesis of 2-O-arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine-1,3,1'-13C3 and -2,1'-13C2 by a novel chemoenzymatic method

Duclos, Richard I. Jr., Chemistry and Physics of Lipids, 2010, 163(1), 102-109

合成路线：4 步

反应条件：

1.1 Reagents: Borane, bromodimethyl- Solvents: Dichloromethane ; 15 min, -20 °C; 3 h, -20 °C
1.2 Reagents: Sodium bicarbonate Solvents: Water ; cooled
2.1 Reagents: Pyridine Solvents: Diethyl ether ; 5 min, rt; 15 min, rt
2.2 Solvents: Diethyl ether ; 15 min, rt; 4 h, 55 °C; 55 °C → 0 °C
2.3 Reagents: Water ; 2 min, 0 °C; 5 min, 0 °C
3.1 Solvents: Isopropanol , Chloroform , Dimethylformamide ; 1 d, 50 °C
4.1 Reagents: Disodium ethylenediaminetetraacetate , Sodium chloride , Calcium chloride Catalysts: Phospholipase A2 Solvents: Diethyl ether , Methanol , Water ; 80 min, pH 7.4; 100 min, pH 7.4

参考文献：

The total synthesis of 2-O-arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine-1,3,1'-13C3 and -2,1'-13C2 by a novel chemoenzymatic method

Duclos, Richard I. Jr., Chemistry and Physics of Lipids, 2010, 163(1), 102-109

合成路线：5 步

反应条件：

1.1 Reagents: Dicyclohexylcarbodiimide , 4-(Dimethylamino)pyridine Solvents: Carbon tetrachloride ; 10 min, rt; overnight, rt
2.1 Reagents: Borane, bromodimethyl- Solvents: Dichloromethane ; 15 min, -20 °C; 3 h, -20 °C
2.2 Reagents: Sodium bicarbonate Solvents: Water ; cooled
3.1 Reagents: Pyridine Solvents: Diethyl ether ; 5 min, rt; 15 min, rt
3.2 Solvents: Diethyl ether ; 15 min, rt; 4 h, 55 °C; 55 °C → 0 °C
3.3 Reagents: Water ; 2 min, 0 °C; 5 min, 0 °C
4.1 Solvents: Isopropanol , Chloroform , Dimethylformamide ; 1 d, 50 °C
5.1 Reagents: Disodium ethylenediaminetetraacetate , Sodium chloride , Calcium chloride Catalysts: Phospholipase A2 Solvents: Diethyl ether , Methanol , Water ; 80 min, pH 7.4; 100 min, pH 7.4

参考文献：

The total synthesis of 2-O-arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine-1,3,1'-13C3 and -2,1'-13C2 by a novel chemoenzymatic method

Duclos, Richard I. Jr., Chemistry and Physics of Lipids, 2010, 163(1), 102-109

合成路线：6 步

反应条件：

1.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ; 30 min, rt; 2 h
1.2 Reagents: Boron trifluoride etherate Solvents: Methanol , Dichloromethane
2.1 Reagents: Dicyclohexylcarbodiimide , 4-(Dimethylamino)pyridine Solvents: Carbon tetrachloride ; 10 min, rt; overnight, rt
3.1 Reagents: Borane, bromodimethyl- Solvents: Dichloromethane ; 15 min, -20 °C; 3 h, -20 °C
3.2 Reagents: Sodium bicarbonate Solvents: Water ; cooled
4.1 Reagents: Pyridine Solvents: Diethyl ether ; 5 min, rt; 15 min, rt
4.2 Solvents: Diethyl ether ; 15 min, rt; 4 h, 55 °C; 55 °C → 0 °C
4.3 Reagents: Water ; 2 min, 0 °C; 5 min, 0 °C
5.1 Solvents: Isopropanol , Chloroform , Dimethylformamide ; 1 d, 50 °C
6.1 Reagents: Disodium ethylenediaminetetraacetate , Sodium chloride , Calcium chloride Catalysts: Phospholipase A2 Solvents: Diethyl ether , Methanol , Water ; 80 min, pH 7.4; 100 min, pH 7.4

参考文献：

The total synthesis of 2-O-arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine-1,3,1'-13C3 and -2,1'-13C2 by a novel chemoenzymatic method

Duclos, Richard I. Jr., Chemistry and Physics of Lipids, 2010, 163(1), 102-109

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十八烷-1-(13C)酸(85541-42-0) MSDS

基础信息

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Stearic acid-1-13C
    CAS-No.        : 85541-42-0
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
    Skin irritation (Category 2)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Irritating to skin.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Warning
    Hazard statement(s)
    H315        Causes skin irritation.
    Precautionary statement(s) none
    Supplemental Hazard        none
    Statements
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R38        Irritating to skin.
    S-phrase(s)        none
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Synonyms        : Octadecanoic acid-1-13C
    Formula        : 13CC17H36O2
    Molecular Weight        : 285,47 g/mol
    Component        Concentration
  Stearic acid-1-13C
    CAS-No.        85541-42-0        -

Section 4. FIRST AID MEASURES
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.
  Indication of any immediate medical attention and special treatment needed
    no data available

Section 5. FIREFIGHTING MEASURES
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    no data available
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
    adequate ventilation. Avoid breathing dust.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Store under inert gas. hygroscopic
  Specific end use(s)
    no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
    and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    impervious clothing, The type of protective equipment must be selected according to the
    concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
    level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
    Use respirators and components tested and approved under appropriate government standards
    such as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: solid
    b) Odour        no data available
    c) Odour Threshold        no data available
    d) pH        no data available
    e) Melting point/freezing        Melting point/range: 68 - 70 °C - lit.
    point
    f) Initial boiling point and 361 °C - lit.
    boiling range
    g) Flash point        113,00 °C - closed cup
    h) Evaporation rate        no data available
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available
    flammability or
    explosive limits
    k) Vapour pressure        1 hPa at 173,70 °C
    l) Vapour density        no data available
    m) Relative density        no data available
    n) Water solubility        no data available
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available
    temperature
    q) Decomposition        no data available
    temperature
    r) Viscosity        no data available
    s) Explosive properties        no data available
    t) Oxidizing properties        no data available
  Other safety information
    no data available

Section 10. STABILITY AND REACTIVITY
  Reactivity
    no data available
  Chemical stability
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Bases, Oxidizing agents, Reducing agents
  Hazardous decomposition products
    no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rat - > 2.000 mg/kg
    Inhalation: no data available
    LD50 Dermal - rabbit - > 5.000 mg/kg
    LD50 Intravenous - rat - 21,5 mg/kg
    Remarks: Behavioral:Convulsions or effect on seizure threshold. Lungs, Thorax, or Respiration:Other
    changes.
    no data available
  Skin corrosion/irritation
    Skin - rabbit - Skin irritation - 24,00 h
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation
    May be harmful if inhaled. Causes respiratory tract irritation.
  Ingestion        May be harmful if swallowed.
  Skin        May be harmful if absorbed through skin. Causes skin irritation.
  Signs and Symptoms of Exposure
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.
  Additional Information
    RTECS: Not available

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  UN number
    ADR/RID: -        IMDG: -        IATA: -
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -
  Environmental hazards
    ADR/RID: no        IMDG Marine Pollutant: no        IATA: no
  Special precautions for user
    no data available

SECTION 15 - REGULATORY INFORMATION
N/A

SECTION 16 - ADDITIONAL INFORMATION
N/A