15764-04-2 (4,4A,5,6,7,8-六氢-4,4A-二甲基-6-(1-甲基亚乙基)-(4R-顺)-2(3H)-萘酮,α-Vetivone)

4,4A,5,6,7,8-六氢-4,4A-二甲基-6-(1-甲基亚乙基)-(4R-顺)-2(3H)-萘酮(15764-04-2)名称与标识符

名称

中文别名:
4,4A,5,6,7,8-六氢-4,4A-二甲基-6-(1-甲基亚乙基)-(4R-顺)-2(3H)-萘酮;
英文别名:
2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-;(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one;(4R-cis)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)naphthalen-2(3H)-one;(-)-β(+)-Isonootkatone;(+)-α-Vetivon;(+)-α-Vetivone;(4R,4aS)-4,4a-Dimethyl-6-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one;,γ4βH,5α-Eremophila-1(10),7(11)-dien-2-one;Isonootkaton;Isonootkatone;-Nootkatone;Vetiverone;α-Vetivone;2(3h)-naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene;(4 theta-cis)-);4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)- (4theta-cis)-2(3h)-naphthalenon;2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-,(4R-cis)-;UNII-WA62V77MMV;NS00051642;DTXSID60884848;4.beta.H,5.alpha.-Eremophila-1(10),7(11)-dien-2-one;15764-04-2;C09744;(4R-CIS)-4,4A,5,6,7,8-HEXAHYDRO-4,4A-DIMETHYL-6-(1-METHYLETHYLIDENE)-2(3H)-NAPHTHALENONE;2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-;(+)-.alpha.-Vetivon;(+)-.alpha.-Vetivone;.ALPHA.-VETIVONE [MI];CHEBI:10339;SCHEMBL1545445;alpha-Vetivone;EINECS 239-855-1;2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R-cis)-;WA62V77MMV;Q8083965;.alpha.-Vetivone;(4R,4aS)-6-isopropylidene-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one;

标识符

InChIKey:
NIIPDXITZPFFTE-ABAIWWIYSA-N
Inchi:
1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
SMILES:
O=C1C=C2CC/C(=C(/C)\C)/C[C@@]2(C)[C@H](C)C1

4,4A,5,6,7,8-六氢-4,4A-二甲基-6-(1-甲基亚乙基)-(4R-顺)-2(3H)-萘酮(15764-04-2)物化性质

实验特性

  • LogP : 4.04830
  • PSA : 17.07
  • 折射率 : nD20 1.5384
  • 沸点 : 299.03°C (rough estimate)
  • 熔点 : 51.5° (Naves, Perrottet); mp of racemate 30-35° (Marshall, Andersen)
  • 闪点 : 147.1°C
  • 比旋光度 : D20 +248° (chloroform)
  • 密度 : d420 1.003 (liquid, supercooled)

计算特性

  • 精确分子量 : 218.16716
  • 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 : 218.167
  • 重原子数量 : 16
  • 复杂度 : 382
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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) : 3.1
  • 拓扑分子极性表面积 : 17.1Ų

4,4A,5,6,7,8-六氢-4,4A-二甲基-6-(1-甲基亚乙基)-(4R-顺)-2(3H)-萘酮(15764-04-2)相关文献