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异丙酸 | 1909-91-7

异丙酸结构式图片|1909-91-7结构式图片
异丙酸
Isocupressic AcidI248000
1909-91-7
C20H32O3
320.46628
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:异丙酸结构式
异丙酸MSDS
6438138
异丙酸价格
名称和标识符
MDL MFCD03427708
InChIKey DOYKMKZYLAAOGH-DOEMEAPXSA-N
Inchi InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1
SMILES OC/C=C(/CC[C@H]1C(=C)CC[C@H]2[C@@](CCC[C@]12C)(C)C(=O)O)\C
别名信息
- 中文别名 -
  • 异柏烯酸
  • 异柏油酸
  • 异丙酸
- 英文别名 -
  • 1-Naphthalenecarboxylicacid,decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-,(1S,4aR,5S,8aR)-
  • Isocupressic acid
  • (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
  • 1-Naphthalenecarboxylicacid,decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-...
  • (-)-ISOLONGIFOLOL WITH GC
  • (+)-isocupressic acid
  • (1S,11S)-3,3,7-TRIMETHYLTRICYCLO[5.3.1.0(2.8)]UNDECANE-11-METHANOL
  • (E)-15-hydroxylabda-8(17),13-dien-19-oic acid
  • [1S-(1alpha,3abeta,4alpha,8abeta,9R*)]-decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-methanol
  • 15-hydroxyisolongifolane
  • 15-hydroxylabda-8(17),13(E)-dien-19-oic acid
  • 3-isolongifolol
  • ISOLONGIFOLOL, (-)
  • ISOLONGIFOLOL, (-)-(SG)
  • 15-Hydroxy-8(17)
  • [ "15-Hydroxy-8(17)", "13E-labdadien-19-oic acid" ]
  • (+)-Isocupressic acid
  • UNII-6DV5EL78HE
  • FS-10528
  • 1-NAPHTHALENECARBOXYLIC ACID, DECAHYDRO-5-(5-HYDROXY-3-METHYL-3-PENTENYL)-1,4A-DIMETHYL-6-METHYLENE-, (1S-(1.ALPHA.,4A.ALPHA.,5.ALPHA.(E),8A.BETA.))-
  • CHEMBL511193
  • 6DV5EL78HE
  • 1909-91-7
  • 1-Naphthalenecarboxylic acid, decahydro-5-((3E)-5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
  • 1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
  • LABDA-8(20),13-DIEN-19-OIC ACID, 15-HYDROXY-, (E)-
  • (1S,4aR,5S,8aR)-Decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
  • 1-Naphthalenecarboxylic acid, decahydro-5-(5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S-(1alpha,4aalpha,5alpha(E),8abeta))-
  • SCHEMBL13532265
  • Labda-8(20),13-dien-19-oic acid, 15-hydroxy-, (E)- (8CI)
  • (1S,4aR,5S,8aR)-Decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
  • Isocupressicacid
  • CS-0024374
  • DTXSID901045341
  • HY-N3493
  • Isocupressic acid, (+)-
  • 15-Hydroxylabda-8(17),13-dien-19-oic acid
  • Q15426267
  • AKOS032948527
  • ent-15-Hydroxy-8(17),13E-labdadien-18-oic acid
  • 15-Hydroxy-8(17),13E-labdadien-15-oic acid
物化性质
实验特性
LogP 4.56870
PSA 57.53000
折射率 1.527
沸点 454.2±38.0 °C at 760 mmHg
蒸气压 0.0±2.5 mmHg at 25°C
闪点 242.6±23.3 °C
颜色与性状 Powder
密度 1.1±0.1 g/cm3
计算特性
精确分子量 320.235145
氢键供体数量 2
氢键受体数量 3
可旋转化学键数量 5
同位素质量 320.235145
重原子数量 23
复杂度 507
同位素原子数量 0
确定原子立构中心数量 4
不确定原子立构中心数量 0
确定化学键立构中心数量 1
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) 4.6
拓扑分子极性表面积 57.5
相关文献
专业数据库参考
PubChemId 6438138
参考资料
Reaxys RN
化合物详情(旧版)

SMILES

OC\C=C(C)\CC[C@@H]1[C@]2(C)[C@@H](CCC1=C)[C@](C(O)=O)(C)CCC2

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