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1576-79-0

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Basic Information
CAS No.: 1576-79-0
Name: ACETIC ACID TRANS-2-HEPTEN-1-YL ESTER
Molecular Structure:
Molecular Structure of 1576-79-0 (ACETIC ACID TRANS-2-HEPTEN-1-YL ESTER)
Formula: C9H16O2
Molecular Weight: 156.225
Synonyms: 4-Heptenyl-2 acetate;
Density: 0.896 g/cm3
Boiling Point: 195.9 °C at 760 mmHg
Flash Point: 73.6 °C
PSA: 26.30000
LogP: 2.29590
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Specification

The 2-Hepten-1-ol,1-acetate, with the CAS registry number of 1576-79-0, is also known as 2-Heptenyl acetate. This chemical's molecular formula is C9H16O2 and molecular weight is 156.22. What's more, its systematic name is (2E)-Hept-2-en-1-yl acetate.

Physical properties about the 2-Hepten-1-ol,1-acetate are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.436; (8)Molar Refractivity: 45.57 cm3; (9)Molar Volume: 174.1 cm3; (10)Surface Tension: 28.4 dyne/cm; (11)Density: 0.896 g/cm3; (12)Flash Point: 73.6 °C; (13)Enthalpy of Vaporization: 43.21 kJ/mol; (14)Boiling Point: 195.9 °C at 760 mmHg; (15)Vapour Pressure: 0.409 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC/C=C/CCCC)C
(2) InChI: InChI=1/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3/b7-6+(3) InChIKey: QJMRCUOWTUQXIQ-AATRIKPKBZ
(3) InChIKey: AWCPMVVOGVEPRC-VOTSOKGWBQ