8001-28-3 (巴豆油,Croton oil)

结构式:
CAS号:
8001-28-3
中文名称:
巴豆油
英文名称:
Croton oil
安全信息:
分子式:
C8H15NO6
分子量:
0

巴豆油(8001-28-3)名称与标识符

名称

中文别名:
巴豆油;3-吗啉-4-基-3-氧代-丙酸;4-甲基苯酚;Croton Oil 巴豆油;
英文别名:
OIL OF CROTON;crotonoel;crotonresin;crotontigliuml.oil;oils,croton;oleumtiglii;CROTON OIL;CCRIS 648;Crotonoel [German];Olin di croton;UNII-WK97EQG57S;Croton tiglia seed oil;Croton tiglium seed oil;Fats and Glyceridic oils, croton (13C, 14C, 15C);Oils, croton (10C, 15C);Oils, glyceridic, croton (12C);Croton oils;MeSH ID: D003436;MFCD00065372;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-ACETAMIDO-2-DEOXY-D-[1-13C]GALACTOSE;N-acetylmannosamine;N-Acetylhexosamine;14215-68-0;SCHEMBL19604061;N-Acetyl-D-glucosamine-d3;FT-0629805;N-(2,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide;2-Acetamido-2-Deoxy-Hexose;2-[2-13C]ACETAMIDO-2-DEOXY-D-GLUCOSE;HMS3373E07;2-ACETAMIDO-2-DEOXY-D-[2-13C]GLUCOSE;SCHEMBL24105621;2-ACETAMIDO-2-DEOXY-D-[UL-13C6]GLUCOSE;2-Acetamido-2-Deoxy-Hexopyranose;FT-0661244;2-(Acetylamino)-2-deoxyhexopyranose #;Croton Oil ,;N-Acetylmannosamine; ManNAc;MLS001333153;N-Acetyl-Hexosamine;8001-28-3;2-[1,2-13C2]ACETAMIDO-2-DEOXY-D-GLUCOSE;72-87-7;DTXSID80859634;SB46979;2-Deoxy-2-(acetylamino)-D-glucopyranose;Q27107455;Cyclic N-Acetyl-mannosamine;L001205;N-Acetylchondrosamine;SCHEMBL256545;AKOS030212680;MLS001333154;CHEMBL83479;SB45257;2-Acetamido-2-Deoxy-Hexopyranoside;SB47153;N-(2,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide,(N-Acetyl-D-;2-[15N]ACETAMIDO-2-DEOXY-D-[1-13C]GLUCOSE;SMR000857252;EN300-270189;478529-39-4;NS00096435;FT-0661285;HexNAc;478518-87-5;6-Acetamido-6-deoxy-.alpha.-D-glucopyranose;2-[15N]ACETAMIDO-2-DEOXY-D-GLUCOSE;FT-0629816;J-007607;Z1509532067;2-[15N]ACETAMIDO-2-DEOXY-D-[UL-13C6]GLUCOSE;2-[1-13C]ACETAMIDO-2-DEOXY-D-GLUCOSE;2-[1,2-13C2,15N]ACETAMIDO-2-DEOXY-D-[1-13C]GLUCOSE;N-acetyl-d-man-nosamine;SY057410;2-acetamido-2-deoxy-D-[1-13C]glucose;478518-53-5;2-[1,2-13C2,15N]ACETAMIDO-2-DEOXY-D-[UL-13C6]GLUCOSE;478518-85-3;CHEBI:7203;2-[1,2-13C2]ACETAMIDO-2-DEOXY-D-[UL-13C6]GLUCOSE;478529-43-0;HMS2233G11;FT-0636621;C02711;6-Acetamido-6-deoxy-acpha-D-glucopyranose;SCHEMBL24978032;DB-056247;4773-29-9;n-acetyl mannosamine;N-Acetyl-2-amino-2-deoxy-D-glucose;N-Acetylglucosamine; 2-Acetamido-2-deoxy-D-glucopyranose;

标识符

MDL:
MFCD00130880
InChIKey:
OVRNDRQMDRJTHS-UHFFFAOYSA-N
Inchi:
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)
SMILES:
CC(=O)NC1C(C(C(OC1O)CO)O)O

巴豆油(8001-28-3)物化性质

实验特性

  • PSA : 130.36
  • Merck : 2598
  • 折射率 : n20/D 1.477
  • 水溶性 : Soluble in alcohol, chloroform, ether, and petroleum ether. Insoluble in water.
  • 闪点 : 74 °C
  • 颜色与性状 : 微黄至棕黄色粘稠液体。微有不愉快气味
  • 密度 : 0.94 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 616.39768
  • 氢键供体数量 : 5
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 2
  • 同位素质量 : 221.08993720g/mol
  • 重原子数量 : 15
  • 复杂度 : 235
  • 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 : 5
  • 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) : -1.7
  • 拓扑分子极性表面积 : 119Ų

巴豆油(8001-28-3)安全信息