932-51-4 (2,5-二甲基环己酮(异构体的混合物),2,5-Dimethylcyclohexanone)

快速询单

结构式：

2,5-二甲基环己酮(异构体的混合物)MOL文件

CAS号：

932-51-4

中文名称：

2,5-二甲基环己酮(异构体的混合物)

英文名称：

2,5-Dimethylcyclohexanone

安全信息：

分子式：

C₈H₁₄O

分子量：

126.196162700653

2,5-二甲基环己酮(异构体的混合物)(932-51-4)名称与标识符

名称

中文别名：

2,5-二甲基环己酮(异构体的混和物);2,5-Dimethylcyclohexanone (mixture of isomers) 2,5-二甲基环己酮(异构体的混和物);2,5-二甲基环己酮;2,5-二甲基环己酮 (异构体混合物);2,5-二甲基环己酮(异构体的混合物);

英文别名：

Cyclohexanone,2,5-dimethyl-;2,5-Dimethylcyclohexanone (mixture of isomers);2,5-dimethylcyclohexan-1-one;2,5-Dimethyl-cyclohexanon;2,5-Dimethylcyclohexanone;cyclohexanone,2,5-dimethyl;2,5-Dimethylcyclohexanone (ACI);EN300-83035;T71472;CHEBI:229322;AKOS015842663;DB-057387;932-51-4;BS-53316;2,5-dimethyl-cyclohexanone;Z1238548176;2,5-Dimethylcyclohexanone,c&t;SCHEMBL968106;MFCD00045551;2,5-Dimethyl cyclohexanone;DTXSID40335146;D1279;CS-0262524;

标识符

MDL：

MFCD00045551

InChIKey：

LUGFNAYTNQMMMY-UHFFFAOYSA-N

Inchi：

1S/C8H14O/c1-6-3-4-7(2)8(9)5-6/h6-7H,3-5H2,1-2H3

SMILES：

O=C1C(C)CCC(C)C1

2,5-二甲基环己酮(异构体的混合物)(932-51-4)物化性质

实验特性

LogP : 2.01160
PSA : 17.07000
折射率 : 1.4480 (589.3 nm 15 ºC)
沸点 : 80°C/30mmHg
蒸气压 : 1.4±0.3 mmHg at 25°C
闪点 : 53.8±10.7 ºC,
溶解度 : 微溶 (3.5 g/L) (25 ºC),
颜色与性状 : 未确定
溶解性 : 未确定
密度 : 0.908 g/cm3 (13 ºC)

计算特性

精确分子量 : 126.10400
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 0
同位素质量 : 126.104465066g/mol
重原子数量 : 9
复杂度 : 118
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 2
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） : 1.9
互变异构体数量 : 3
表面电荷 : 0
拓扑分子极性表面积 : 17.1Å²

2,5-二甲基环己酮(异构体的混合物)(932-51-4)安全信息

符号： GHS02
安全说明： H226
危险品运输编号： 1224
危害声明：H226
警示性声明：P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
提示语：警告
储存条件： 0-10°C
PackingGroup： III
信号词：警告
HazardClass： 3

2,5-二甲基环己酮(异构体的混合物)(932-51-4)国际标准相关数据

EINECS：

87567812

2,5-二甲基环己酮(异构体的混合物)(932-51-4)推荐厂家更多厂家(11)

公司名称	手机号/电话	联系人	QQ	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
上海绩祥生物科技有限公司	18605105771	李经理	1799924424	询单
上海腾准生物科技有限公司	19821570922 021-34053661	张经理	3003871136	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
金锦乐（湖南）化学有限公司		金锦乐	1226360695	询单
江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
梯希爱（上海）化成工业发展有限公司	13061970904	张泽原	862682778	询单
上海阿拉丁生化科技股份有限公司	13167063860 13167063860	阿拉丁	3004013043	询单
上海阿拉丁生化科技股份有限公司	13167063860 13167063860	阿拉丁	3004013043	询单
Tractus Company Limited				询单

2,5-二甲基环己酮(异构体的混合物)(932-51-4)合成路线

合成路线：1 步

306955-10-2

306955-09-9

_95%

932-51-4

反应条件：

1.1 Reagents: Pyridinium chlorochromate Solvents: Dichloromethane

参考文献：

Quantitative analyses of the seven isomeric 3,4- and 3,6-dimethylcyclohexenes by gas chromatography

Baldwin, John E.; Burrell, Richard C., Journal of Organic Chemistry, 2000, 65(21), 7145-7150

合成路线：1 步

4500-14-5

_84%

932-51-4

反应条件：

1.1 Reagents: Permanganic acid (HMnO4), potassium salt (1:1) Solvents: Acetone

参考文献：

Selective deoximation using alumina supported potassium permanganate

Chrisman, W.; Blankinship, M. J.; Taylor, B.; Harris, C. E., Tetrahedron Letters, 2001, 42(29), 4775-4777

合成路线：1 步

3809-32-3

_75%

932-51-4

反应条件：

1.1 Reagents: Alumina , Pyridinium chlorochromate Solvents: Hexane

参考文献：

Diastereo- and enantioselective synthesis of dimethylcyclohexanamines by asymmetric reductive amination

Speckenbach, B.; Bisel, P.; Frahm, A. W., Synthesis, 1997, (11), 1325-1330

合成路线：1 步

13537-92-3

_75%

932-51-4

反应条件：

1.1 Reagents: Sodium Solvents: Methanol

参考文献：

Cyclane stereochemistry. XL. 2,3- and 2,5-Dimethylcyclohexanones

Claudon, Marie Madeleine; Cornubert, Raymond; Lemoine, Hubert; Malzieu, Rene, Bulletin de la Societe Chimique de France, 1958, 843, 843-7

合成路线：1 步

61840-85-5

_63%

932-51-4

反应条件：

1.1 Catalysts: Sulfuric acid Solvents: Water

参考文献：

Novel synthesis of 2-arylcyclohexanones using anodic oxidation of enol esters as the key step

Itoh, K.; Shino, S.; Maekawa, H.; Nishiguchi, I., Journal of Electroanalytical Chemistry, 2001, 507(1-2), 14-21

合成路线：1 步

932-51-4

参考文献：

Stereoselective total synthesis of (±)-trichodiene: biogenetic precursor of the trichothecane sesquiterpenoids

Welch, Steven C.; Rao, A. S. C. Prakasa; Gibbs, Charles G.; Wong, Rayman Y., Journal of Organic Chemistry, 1980, 45(21), 4077-85

合成路线：1 步

932-51-4

参考文献：

Thermal cyclization of α-ethylenic ketones to cyclohexanones

Moinet, G.; Brocard, J.; Conia, J. M., Tetrahedron Letters, 1972, (43), 4461-4

合成路线：1 步

932-51-4

参考文献：

Application of the Mannich reaction ot 3-alkylcyclohexanones

Descotes, Gerard; Laurent, Serge, Comptes Rendus des Seances de l'Academie des Sciences, 1967, 265(21), 1167-8

合成路线：1 步

589-90-2

932-51-4

3809-32-3

反应条件：

1.1 Reagents: Oxygen Catalysts: μ-Oxobis[5,10,15,20-tetrakis(2,3,4-trichlorophenyl)-21H,23H-porphinato(2-)-κN21,… ; 4 h, 8 atm, 160 °C

参考文献：

Preparation of alkylcyclohexanol and alkylcyclohexanone by air oxidation of alkylcyclohexane

, China, , ,

2,5-二甲基环己酮(异构体的混合物)(932-51-4)相关文献

1. The chemistry of fungi. Part LXXIII. Some derivatives of 5-ethyl-2,5-dimethylcyclohexanone
Anthony R. Greenaway,W. Basil Whalley J. Chem. Soc. Perkin Trans. 1 1976 1385
2. The chemistry of fungi. Part LIV. The synthesis of (±)-5-ethyl-2,5-dimethylcyclohexanone and of (±)-3-ethyl-3-methyl-6-oxoheptanoic acid
J. N. T. Gilbert,A. J. Hannaford,K. Minami,W. B. Whalley J. Chem. Soc. C 1966 627
3. gem-Dinitro and gem-nitronitroso dianion radicals formed in the reaction between sodium nitrite–ascorbate and carbonyl compounds such as aldehydes, alicyclic ketones, lactams and peptides. An EPR study
Carl Lagercrantz J. Chem. Soc. Perkin Trans. 2 1996 101
4. Conformational analysis. Part 36.1 A variable temperature 13C NMR study of conformational equilibria in methyl substituted cycloalkanes
Raymond J. Abraham,Douglas S. Ribeiro 13C NMR study of conformational equilibria in methyl substituted cycloalkanes. Raymond J. Abraham Douglas S. Ribeiro J. Chem. Soc. Perkin Trans. 2 2001 302
5. 442. Optical rotatory dispersion: further applications of the octant rule to structural and stereochemical problems
Carl Djerassi,W. Klyne J. Chem. Soc. 1963 2390
6. Steric interference in allylic and pseudo-allylic systems: A (1,2) strain between methyl group and hydrogen
S. K. Malhotra,D. F. Moakley,F. Johnson (12) strain between methyl group and hydrogen. S. K. Malhotra D. F. Moakley F. Johnson Chem. Commun. (London) 1967 448
7. 1333. The chemistry of fungi. Part LI. The absolute configuration of C-13 in rosenono- and rosolo-lactone: rosololactone
M. R. Cox,G. A. Ellestad,A. J. Hannaford,I. R. Wallwork,W. B. Whalley,B. Sj?berg J. Chem. Soc. 1965 7257
8. 131. Thiohydantoins. Part I. Preparation of 5 : 5-disubstituted 2 : 4-dithiohydantoins from the corresponding ketones
H. C. Carrington J. Chem. Soc. 1947 681
9. Functionalization of saturated hydrocarbons. Part 4. The Gif system for selective oxidation using molecular oxygen
Derek H. R. Barton,Jean Boivin,Michel Gastiger,Jacek Morzycki,Robyn S. Hay-Motherwell,William B. Motherwell,Nubar Ozbalik,Kathy M. Schwartzentruber J. Chem. Soc. Perkin Trans. 1 1986 947
10. Index of subjects, 1976
J. Chem. Soc. Perkin Trans. 1 1976 2621

2,5-二甲基环己酮(异构体的混合物)(932-51-4)参考资料

Reaxys RN：

2039328

Beilstein：

D154367

PubChem CID：

523055

2,5-二甲基环己酮(异构体的混合物)(932-51-4) MSDS

基础信息

2,5-Dimethylcyclohexanone (mixture of isomers)
SAFETY DATA SHEET

Section 1. IDENTIFICATION
Product name: 2,5-Dimethylcyclohexanone (mixture of isomers)

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
    Category 3
  Flammable liquids
  HEALTH HAZARDS        Not classified
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning
  Hazard statements        Flammable liquid and vapour
  Precautionary statements:
  [Prevention]        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
    Keep container tightly closed.
    Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary
    measures against ignition by the static discharge and the spark.
    Wear protective gloves/eye protection/face protection.
  [Response]        IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
  [Storage]        Store in a well-ventilated place. Keep cool.
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance
  Components:        2,5-Dimethylcyclohexanone (mixture of isomers)
  Percent:        >95.0%(GC)
  CAS Number:        932-51-4
  Chemical Formula:        C8H14O

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.
    Get medical advice/attention if you feel unwell.
  2,5-Dimethylcyclohexanone (mixture of
  isomers)

Section 4. FIRST AID MEASURES
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, carbon dioxide.
  media:
  Unsuitable extinguishing Water (It may scatter and spread fire.)
  media:
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by
    spraying with water. Eliminate all ignition sources if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.
  protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
  emergency procedures: around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an
  containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding.
  up: Adhered or collected material should be promptly disposed of, in accordance with
    appropriate laws and regulations.
  Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
  hazards:        case of a fire. Use spark-proof tools and explosion-proof equipment.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.
    Prevent generation of vapour or mist. Keep away from heat/sparks/open flame/hot
    surfaces. -No smoking. Take measures to prevent the build up of electrostatic
    charge. Use explosion-proof equipment. Wash hands and face thoroughly after
    handling.
    Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol
    will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in an explosion-poof refregerator.
    Store away from incompatible materials such as oxidizing agents.
    Heat-sensitive
    Comply with laws.
  Packaging material:

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Vapor respirator. Follow local and national regulations.
    Protective gloves.
  Hand protection:
  2,5-Dimethylcyclohexanone (mixture of
  isomers)

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid
  Form:        Clear
  Colour:        Colorless - Yellow
  Odour:        No data available
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        80°C/4kPa
  Flash point:        No data available
  Flammability or explosive
  limits:
  Lower:        No data available
  Upper:        No data available
  Relative density:        0.91
  Solubility(ies):
  [Water]        No data available
  [Other solvents]        No data available

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.
  Possibility of hazardous No special reactivity has been reported.
  reactions:
    Spark, Open flame, Static discharge
  Conditions to avoid:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide
  products:

Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available
  Skin corrosion/irritation: No data available
  Serious eye        No data available
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available
  NTP =        No data available
  Reproductive toxicity:        No data available

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available
    No data available
  Crustacea:
  Algae:        No data available
  Persistence / degradability: No data available
  Bioaccumulative        No data available
  potential(BCF):
  Mobility in soil
    No data available
  Log Pow:
  Soil adsorption (Koc):        No data available
    No data available
  Henry's Law
  constant(PaM3/mol):
  2,5-Dimethylcyclohexanone (mixture of
  isomers)

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
    incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
    disposing of the substance.

Section 14. TRANSPORT INFORMATION
  Hazards Class:        3: Flammable liquid.
    1224
  UN-No:
  Proper shipping name:        Ketones, liquid, n.o.s.
    III
  Packing group:

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

SECTION 16 - ADDITIONAL INFORMATION
N/A