Hexanoic acid,3,7-dimethyl-6-octen-1-yl ester supplier

Name
CITRONELLYL CAPROATE
EINECS 234-175-1
CAS No. 10580-25-3
Article Data1
CAS DataBase
Density 0.877 g/cm³
Solubility
Melting Point
Formula C₁₆H₃₀O₂
Boiling Point 328.3 °C at 760 mmHg
Molecular Weight 254.413
Flash Point 95.1 °C
Transport Information
Appearance colorless clear liquid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Hexanoicacid, 3,7-dimethyl-6-octenyl ester (8CI,9CI);6-Octen-1-ol, 3,7-dimethyl-,hexanoate (8CI);Citronellyl caproate;Citronellyl hexanoate;
PSA 26.30000
LogP 4.88250

Hexanoic acid,3,7-dimethyl-6-octen-1-yl ester Specification

The Hexanoic acid,3,7-dimethyl-6-octen-1-yl ester, with the CAS registry number 10580-25-3, is also known as Hexanoic acid, 3,7-dimethyl-6-octenyl ester. Its EINECS number is 234-175-1. This chemical's molecular formula is C₁₆H₃₀O₂ and molecular weight is 254.41. What's more, its IUPAC name is 3,7-Dimethyloct-6-enyl hexanoate.

Physical properties of Hexanoic acid,3,7-dimethyl-6-octen-1-yl ester are: (1)ACD/LogP: 6.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.4; (4)ACD/LogD (pH 7.4): 6.4; (5)ACD/BCF (pH 5.5): 43293.83; (6)ACD/BCF (pH 7.4): 43293.83; (7)ACD/KOC (pH 5.5): 72499.72; (8)ACD/KOC (pH 7.4): 72499.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 77.8 cm³; (15)Molar Volume: 289.9 cm³; (16)Polarizability: 30.84×10^-24 cm³; (17)Surface Tension: 29.2 dyne/cm; (18)Density: 0.877 g/cm³; (19)Flash Point: 95.1 °C; (20)Enthalpy of Vaporization: 57.07 kJ/mol; (21)Boiling Point: 328.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000191 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC(=O)OCCC(C)CCC=C(C)C
(2)InChI: InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3
(3)InChIKey: KNYRCCKTQMBSFP-UHFFFAOYSA-N

Product Name

CITRONELLYL CAPROATE

Hexanoic acid,3,7-dimethyl-6-octen-1-yl ester Specification

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