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28163-84-0

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Basic Information
CAS No.: 28163-84-0
Name: (E)-hept-3-enoic acid
Article Data: 25
Molecular Structure:
Molecular Structure of 28163-84-0 ((E)-hept-3-enoic acid)
Formula: C7H12O2
Molecular Weight: 128.171
Synonyms: 3-Heptenoicacid, (E)- (8CI);(E)-3-Heptenoic acid;(E)-Hept-3-enoic acid;trans-3-Heptenoic acid;
EINECS: 248-876-5
Density: 0.968 g/cm3
Boiling Point: 226.5 °C at 760 mmHg
Flash Point: 123.8 °C
PSA: 37.30000
LogP: 1.81740
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Specification

The 3-Heptenoicacid, (3E)- is an organic compound with the formula C7H12O2. The IUPAC name of this chemical is (E)-hept-3-enoic acid. With the CAS registry number 28163-84-0, it is also named as Hept-3-enoic acid.

Physical properties about 3-Heptenoicacid, (3E)- are: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 0.97; (3)ACD/LogD (pH 7.4): -0.83; (4)ACD/BCF (pH 5.5): 1.68; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 23.58; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.457; (13)Molar Refractivity: 36.1 cm3; (14)Molar Volume: 132.3 cm3; (15)Polarizability: 14.31×10-24cm3; (16)Surface Tension: 34 dyne/cm; (17)Density: 0.968 g/cm3; (18)Flash Point: 123.8 °C; (19)Enthalpy of Vaporization: 51.01 kJ/mol; (20)Boiling Point: 226.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0296 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C/C=C/CCC
(2)InChI: InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)/b5-4+
(3)InChIKey: BCYXFRMDZWKZSF-SNAWJCMRBT
(4)Std. InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)/b5-4+
(5)Std. InChIKey: BCYXFRMDZWKZSF-SNAWJCMRSA-N