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88227-04-7

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Basic Information
CAS No.: 88227-04-7
Name: (Z)-3-Methylhepta-2,6-dienoic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 88227-04-7 ((Z)-3-Methylhepta-2,6-dienoic acid)
Formula: C8H12O2
Molecular Weight: 140.182
Synonyms: (2Z)-3-Methylhepta-2,6-dienoic acid;
Density: 0.975 g/cm3
Boiling Point: 261.6 °C at 760 mmHg
Flash Point: 168.4 °C
PSA: 37.30000
LogP: 1.98350
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Specification

With the CAS registry number 88227-04-7, the systematic name of (Z)-3-Methylhepta-2,6-dienoic acid is (2Z)-3-methylhepta-2,6-dienoic acid. In addition, its molecular formula is C8H12O2 and molecular weight is 140.08.

The other characteristics of (Z)-3-Methylhepta-2,6-dienoic acid can be summarized as: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 10.86; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 134.31; (8)ACD/KOC (pH 7.4): 2.44; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 40.3 cm3; (15)Molar Volume: 143.7 cm3; (16)Polarizability: 15.97×10-24cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 168.4 °C; (20)Enthalpy of Vaporization: 54.97 kJ/mol; (21)Boiling Point: 261.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0034 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: C=CCCC(\C)=C/C(O)=O
(2)InChI: InChI=1/C8H12O2/c1-3-4-5-7(2)6-8(9)10/h3,6H,1,4-5H2,2H3,(H,9,10)/b7-6-
(3)InChIKey: KEHYONOPDSZDIB-SREVYHEPBF
(4)Std. InChI: InChI=1S/C8H12O2/c1-3-4-5-7(2)6-8(9)10/h3,6H,1,4-5H2,2H3,(H,9,10)/b7-6-
(5)Std. InChIKey: KEHYONOPDSZDIB-SREVYHEPSA-N