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79388-50-4

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Basic Information
CAS No.: 79388-50-4
Name: 3-ethylpentane-1,3-diol
Molecular Structure:
Molecular Structure of 79388-50-4 (3-ethylpentane-1,3-diol)
Formula: C7H16O2
Molecular Weight: 132.203
Synonyms: 3-Ethylpentane-1,3-diol;
Density: 0.95 g/cm3
Boiling Point: 224.839 °C at 760 mmHg
Flash Point: 100.53 °C
PSA: 40.46000
LogP: 0.91990
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Specification

The 1,3-Pentanediol,3-ethyl-, with the CAS registry number of 79388-50-4, is also known as 3-Ethylpentane-1,3-diol. This chemical's molecular formula is C7H16O2 and molecular weight is 132.20074. What's more, both its IUPAC name and systematic name is 3-Ethylpentane-1,3-diol.

Physical properties about the 1,3-Pentanediol,3-ethyl- are: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 59; (8)ACD/KOC (pH 7.4): 59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 37.514 cm3; (15)Molar Volume: 139.143 cm3; (16)Surface Tension: 35.317 dyne/cm; (17)Density: 0.95 g/cm3; (18)Flash Point: 100.53 °C; (19)Enthalpy of Vaporization: 53.641 kJ/mol; (20)Boiling Point: 224.839 °C at 760 mmHg; (21)Vapour Pressure: 0.018 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES:CCC(O)(CC)CCO
(2) InChI:InChI=1/C7H16O2/c1-3-7(9,4-2)5-6-8/h8-9H,3-6H2,1-2H3
(3) InChIKey:LHHAIANRJLAQAE-UHFFFAOYAW