2,4-Pentadienoic acid,3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, ethyl ester 5452-61-9

Details:

【Name】
2,4-Pentadienoic acid,3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, ethyl ester
【Iupac name】
ethyl
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoate
【CAS Registry number】
5452-61-9
【Synonyms】
3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienoate
Ethyl 3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienoate
NSC18948
【Molecular Formula】
C17H26 O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h9-10,12H,6-8,11H2,1-5H3/b10-9+,13-12+
【Canonical SMILES】
CCOC(=O)C=C(C)C=CC1=C(CCCC1(C)C)C
【Isomers smiles】
CCOC(=O)/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
【MOL File】
5452-61-9.mol
Chemical and Physical Properties
【Density】
0.973g/cm3
【Melting Point】
100-1040C/0.06-0.1 Torr
【Boiling Point】
351.1°Cat760mmHg
【Refractive Index】
1.519
【Flash Point】
176.1°C
【Computed Properties】
Molecular Weight:262.38714 [g/mol]
Molecular Formula:C17H26O2
XLogP3:5.1
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:5
Exact Mass:262.19328
MonoIsotopic Mass:262.19328
Topological Polar Surface Area:26.3
Heavy Atom Count:19
Formal Charge:0
Complexity:423
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:2
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:5.8
Conformer Sampling RMSD:0.8
CID Conformer Count:23