7773-56-0 (2,4-戊二烯酸,5-(1-羟基-2,6,6-三甲基-4-氧代-2-环己烯-1-基)-3-甲基-,2,4-Pentadienoic acid,5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-)

CAS号:
7773-56-0
中文名称:
2,4-戊二烯酸,5-(1-羟基-2,6,6-三甲基-4-氧代-2-环己烯-1-基)-3-甲基-
英文名称:
2,4-Pentadienoic acid,5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
分子式:
C15H20O4
分子量:
264.316905021667

2,4-戊二烯酸,5-(1-羟基-2,6,6-三甲基-4-氧代-2-环己烯-1-基)-3-甲基-(7773-56-0)名称与标识符

名称

英文别名:
2,4-Pentadienoic acid,5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-;(±)-ABSCISIC ACID, MIXED ISOMERS;(S)-5-(1-hydroxy-2,6,6,-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid;5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-ENYL)-3-METHYLPENTA-2,4-DIENOIC ACID;()-Abscisic acid, mixed isomers ()-ABA, mixed isomers;NSC 146877;NSC148832;CHEMBL1965138;SCHEMBL2591173;SR-01000644017-5;()-Abscisic acid;HMS1668O07;2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-;2-trans-ABA;NSC 148832;SCHEMBL2591175;(+)-Abscisin II;AKOS015910460;Dormin (abscission factor);CCG-54961;SR-01000644017-1;NSC-146877;J-007892;Abscisic acid, (+)-;NSC-148832;DTXSID801033715;LS-14421;( inverted exclamation markA)-trans-Abscisic acid;(+)-cis-Abscisic acid;2-trans-abscisic acid;2, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [S-(Z,E)]-;7773-56-0;NCGC00160152-02;5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid, 9CI;Q27131879;(-)-cis,trans-Abscisic acid;5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexan-1-yl)-3-methyl-2,4-pentadienoic acid;21293-29-8;MLS000766141;2228-72-0;ABSCISIC ACID;CS-0638879;NCGC00160152-01;cis-trans-(+)-Abscissic acid;2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-;SR-01000644017-4;JLIDBLDQVAYHNE-WEYXYWBQSA-N;CHEBI:93815;Dormin;SR-01000644017;HMS2269H09;CHEBI:62426;(+)-Abscisic acid;(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid;2, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-;NSC146877;HY-N2549A;()-2-is-4-rans-bscisic acid; ()-BA;(S-(2Z,4E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid #;NS00014679;2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [s-(Z,E)]-;2-cis,4-trans-Abscisic acid;ABA;SMR000528625;cis-Abscisic acid;Spectrum_001158;Spectrum4_001841;NS00083463;5-(1-hydroxy-4-oxo-2,6,6-trimethylcyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid;SpecPlus_000450;DTXSID90860135;KBioSS_001638;Oprea1_187043;Q27165538;(+/-)-2-cis-4-trans-Abscisic acid; (+/-)-ABA;FT-0619562;KBio3_002416;17alpha-HydroxyprogesteroneCaproate;SPBio_001545;(+)-Abscisic acid;Abscisinsaeure;( inverted exclamation markA)-cis,trans-Abscisic acid;KBioGR_002242;AKOS030241514;FT-0604467;5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid;Spectrum2_001503;5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid;FT-0604385;FT-0621710;(2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid;KBio2_001638;Spectrum3_001528;KBio2_004206;FT-0619875;5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid;DivK1c_006546;KBio1_001490;BCP32061;NCI60_001025;KBio2_006774;

标识符

InChIKey:
JLIDBLDQVAYHNE-UHFFFAOYSA-N
Inchi:
1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)
SMILES:
OC1(C=CC(=CC(=O)O)C)C(C)=CC(CC1(C)C)=O

2,4-戊二烯酸,5-(1-羟基-2,6,6-三甲基-4-氧代-2-环己烯-1-基)-3-甲基-(7773-56-0)物化性质

实验特性

  • LogP : 2.24990
  • PSA : 74.6
  • 沸点 : 458.7 °C at 760 mmHg
  • 熔点 : 186℃
  • 闪点 : 245.4 °C
  • 密度 : 1.193

计算特性

  • 精确分子量 : 264.1362
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 3
  • 同位素质量 : 264.13615911g/mol
  • 重原子数量 : 19
  • 复杂度 : 494
  • 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 : 1
  • 确定化学键立构中心数量 : 2
  • 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) : 1.6
  • 拓扑分子极性表面积 : 74.6Ų

2,4-戊二烯酸,5-(1-羟基-2,6,6-三甲基-4-氧代-2-环己烯-1-基)-3-甲基-(7773-56-0)安全信息

2,4-戊二烯酸,5-(1-羟基-2,6,6-三甲基-4-氧代-2-环己烯-1-基)-3-甲基-(7773-56-0)相关文献