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1-Pentanol, 3-methyl-,1-propanoate

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Name

1-Pentanol, 3-methyl-,1-propanoate

EINECS 254-367-9
CAS No. 39230-59-6 Density 0.874 g/cm3
Solubility Melting Point
Formula C9H18O2 Boiling Point 176.5 °C at 760 mmHg
Molecular Weight 158.24 Flash Point 59.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 39230-59-6 (1-Pentanol, 3-methyl-,1-propanoate) Hazard Symbols
Synonyms

1-Pentanol,3-methyl-, propanoate;3-Methylpentyl propionate;3-Methylpentyl propanoate;

 

1-Pentanol, 3-methyl-,1-propanoate Specification

The 1-Pentanol, 3-methyl-,1-propanoate, with the CAS registry number 39230-59-6, is also known as 3-Methylpentyl propionate. Its EINECS number is 254-367-9. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24. What's more, its systematic name is 3-Methylpentyl propanoate. 

Physical properties of 1-Pentanol, 3-methyl-,1-propanoate are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 154.05; (6)ACD/BCF (pH 7.4): 154.05; (7)ACD/KOC (pH 5.5): 1280.97; (8)ACD/KOC (pH 7.4): 1280.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 45.47 cm3; (15)Molar Volume: 180.9 cm3; (16)Polarizability: 18.02×10-24 cm3; (17)Surface Tension: 26.9 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 59.4 °C; (20)Enthalpy of Vaporization: 41.28 kJ/mol; (21)Boiling Point: 176.5 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)CCOC(=O)CC
(2)InChI: InChI=1S/C9H18O2/c1-4-8(3)6-7-11-9(10)5-2/h8H,4-7H2,1-3H3
(3)InChIKey: HKUKJBARMQZAIJ-UHFFFAOYSA-N

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