Hexanoic acid, 4-ethyl- supplier

Name
Hexanoic acid, 4-ethyl-
EINECS
CAS No. 6299-66-7
Article Data10
CAS DataBase
Density 0.926 g/cm³
Solubility
Melting Point
Formula C₈H₁₆O₂
Boiling Point 234.6 °C at 760 mmHg
Molecular Weight 144.214
Flash Point 116.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Ethylhexanoicacid;NSC 44869;
PSA 37.30000
LogP 2.28740

Hexanoic acid, 4-ethyl- Specification

The Hexanoic acid, 4-ethyl- with CAS registry number of 6299-66-7 is also called 4-Ethylhexanoicacid. Its molecular formula is C₈H₁₆O₂, and molecular weight is 144.2114. Its IUPAC name is 4-Ethylhexanoic acid.

Physical properties about this chemical are: (1) ACD/LogP: 2.72; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.93; (4) ACD/LogD (pH 7.4): 0.14; (5) ACD/BCF (pH 5.5): 11.15; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 116.73; (8) ACD/KOC (pH 7.4): 1.88; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 26.3 Å²; (13) Index of Refraction: 1.435; (14) Molar Refractivity: 40.63 cm³; (15) Molar Volume: 155.5 cm³; (16) Polarizability: 16.1×10^-24 cm³; (17) Surface Tension: 31.8 dyne/cm; (18) Density: 0.926 g/cm³; (19) Flash Point: 116.6 °C; (20) Enthalpy of Vaporization: 51.92 kJ/mol; (21) Boiling Point: 234.6 °C at 760 mmHg; (22) Vapour Pressure: 0.0182 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCC(CC)CC;
(2) InChI: InChI=1/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10);
(3) InChIKey: KJYXVWHRKCNYKU-UHFFFAOYAT;
(4) Std. InChI: InChI=1S/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10);
(5) Std. InChIKey: KJYXVWHRKCNYKU-UHFFFAOYSA-N

Product Name

Hexanoic acid, 4-ethyl-

Hexanoic acid, 4-ethyl- Specification

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