105304-97-0 (2-丁烯-1,4-二醇,2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-六氢-4-羟基-2,6-二甲基-4a,1-(环氧甲烷)-4aH-苯并环庚-1(2H)-基]乙基],(2Z)-rel-(-)-(9CI),2-Butene-1,4-diol,2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-hexahydro-4-hydroxy-2,6-dimethyl-4a,1-(epoxymethano)-4aH-benzocyclohepten-1(2H)-yl]ethyl]-,(2Z)-rel-(-)- (9CI))

CAS号:
105304-97-0
中文名称:
2-丁烯-1,4-二醇,2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-六氢-4-羟基-2,6-二甲基-4a,1-(环氧甲烷)-4aH-苯并环庚-1(2H)-基]乙基],(2Z)-rel-(-)-(9CI)
英文名称:
2-Butene-1,4-diol,2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-hexahydro-4-hydroxy-2,6-dimethyl-4a,1-(epoxymethano)-4aH-benzocyclohepten-1(2H)-yl]ethyl]-,(2Z)-rel-(-)- (9CI)
分子式:
C20H32O4
分子量:
336.465686798096

2-丁烯-1,4-二醇,2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-六氢-4-羟基-2,6-二甲基-4a,1-(环氧甲烷)-4aH-苯并环庚-1(2H)-基]乙基],(2Z)-rel-(-)-(9CI)(105304-97-0)名称与标识符

名称

英文别名:
2-Butene-1,4-diol,2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-hexahydro-4-hydroxy-2,6-dimethyl-4a,1-(epoxymethano)-4aH-benzocyclohepten-1(2H)-yl]ethyl]-,(2Z)-rel-(-)- (9CI);2-Butene-1,4-diol,2-[2-(3,4,5,8,9,9a-hexahydro-4-hydroxy-2,6-dimethyl-4a,1-(epoxymethano)-4aH-benzocyclohepten-1(2H)-yl)ethyl]-,[1a,1(Z),2a,4a,4aa,9ab]-(-)-;4a,1-(Epoxymethano)-4aH-benzocycloheptene,2-butene-1,4-diol deriv.;Portulene;2-Butene-1,4-diol, 2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-hexahydro-4-hydroxy-2,6-dimethyl-4a,1-(epoxymethano)-4aH-benzocyclohepten-1(2H)-yl]ethyl]-, (2Z)-rel-(-)-;

标识符

InChIKey:
JRXVBCYCCXXJHE-IXHPFPMNSA-N
Inchi:
1S/C20H32O4/c1-14-4-3-5-17-19(8-6-16(12-22)7-9-21)13-24-20(17,11-14)18(23)10-15(19)2/h4,7,15,17-18,21-23H,3,5-6,8-13H2,1-2H3/b16-7-/t15-,17-,18+,19-,20-/m1/s1
SMILES:
C(O)/C(/CC[C@@]12CO[C@]3([C@@H](O)C[C@H]1C)CC(C)=CCC[C@@]32[H])=C\CO

2-丁烯-1,4-二醇,2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-六氢-4-羟基-2,6-二甲基-4a,1-(环氧甲烷)-4aH-苯并环庚-1(2H)-基]乙基],(2Z)-rel-(-)-(9CI)(105304-97-0)物化性质

实验特性

  • PSA : 52.54
  • 沸点 : 514.4±50.0 °C(Predicted)
  • 酸度系数(pKa) : 14.42±0.10(Predicted)
  • 密度 : 1.16±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 272.08309