6-(Acetyloxy)-2-hexanone supplier

Name
Acetic acid 5-oxohexyl ester
EINECS
CAS No. 4305-26-4
Article Data2
CAS DataBase
Density 0.981 g/cm³
Solubility
Melting Point
Formula C₈H₁₄O₃
Boiling Point 242.5 °C at 760 mmHg
Molecular Weight 158.197
Flash Point 100.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-oxohexyl acetate;2-Hexanone, 6- (acetyloxy)-;6-(Acetyloxy)-2-hexanone;
PSA 43.37000
LogP 1.30880

6-(Acetyloxy)-2-hexanone Specification

The IUPAC name of 6-(Acetyloxy)-2-hexanone is 5-oxohexyl acetate. With the CAS registry number 4305-26-4, it is also named as Acetic acid 5-oxohexyl ester. In addition, its molecular formula is C₈H₁₄O₃ and molecular weight is 158.195.

The other characteristics of 6-(Acetyloxy)-2-hexanone can be summarized as: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.63; (5)ACD/BCF (pH 5.5): 1.77; (6)ACD/BCF (pH 7.4): 1.77; (7)ACD/KOC (pH 5.5): 52.41; (8)ACD/KOC (pH 7.4): 52.41; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 40.91 cm³; (15)Molar Volume: 161.1 cm³; (16)Polarizability: 16.22×10^-24cm³; (17)Surface Tension: 30.9 dyne/cm; (18)Density: 0.981 g/cm³; (19)Flash Point: 100.5 °C; (20)Enthalpy of Vaporization: 47.95 kJ/mol; (21)Boiling Point: 242.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0338 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(CCCCOC(=O)C)C
(2)InChI: InChI=1/C8H14O3/c1-7(9)5-3-4-6-11-8(2)10/h3-6H2,1-2H3
(3)InChIKey: MXAYALRYWBJGFI-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H14O3/c1-7(9)5-3-4-6-11-8(2)10/h3-6H2,1-2H3
(5)Std. InChIKey: MXAYALRYWBJGFI-UHFFFAOYSA-N

Product Name

Acetic acid 5-oxohexyl ester

6-(Acetyloxy)-2-hexanone Specification

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