Ethyl 3-oxo-6-heptenoate supplier

Name
3-Oxo-6-heptenoic acid ethyl
EINECS
CAS No. 17605-06-0
Article Data29
CAS DataBase
Density 0.985 g/cm³
Solubility
Melting Point
Formula C₉H₁₄O₃
Boiling Point 227.3 °C at 760 mmHg
Molecular Weight 170.208
Flash Point 90.989 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-Heptenoic acid, 3-oxo-, ethyl ester;Ethyl 3-oxohept-6-enoate;
PSA 43.37000
LogP 1.47490

Ethyl 3-oxo-6-heptenoate Specification

The Ethyl 3-oxo-6-heptenoate, with the CAS registry number 17605-06-0, is also known as 6-Heptenoic acid, 3-oxo-, ethyl ester. This chemical's molecular formula is C₉H₁₄O₃ and molecular weight is 170.21. What's more, its IUPAC name is called Ethyl 3-oxohept-6-enoate.

Physical properties about Ethyl 3-oxo-6-heptenoate are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 7.07; (6)ACD/BCF (pH 7.4): 7.06; (7)ACD/KOC (pH 5.5): 141.07; (8)ACD/KOC (pH 7.4): 140.99; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.437; (14) Molar Refractivity: 45.274 cm³; (15)Molar Volume: 172.792 cm³; (16)Polarizability: 17.948×10^-24cm³; (17)Surface Tension: 31.395 dyne/cm; (18)Density: 0.985 g/cm³; (19)Flash Point: 90.989 °C; (20)Enthalpy of Vaporization: 46.386 kJ/mol; (21)Boiling Point: 227.3 °C at 760 mmHg; (22)Vapour Pressure: 0.078 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CC\C=C)CC(=O)OCC
(2) InChI: InChI=1S/C9H14O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3H,1,4-7H2,2H3
(3) InChIKey: BKXPKNYXXNYCBX-UHFFFAOYSA-N

Product Name

3-Oxo-6-heptenoic acid ethyl

Ethyl 3-oxo-6-heptenoate Specification

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