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3-(Hydroxymethyl)octan-2-one

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Name

3-(Hydroxymethyl)octan-2-one

EINECS 261-652-1
CAS No. 59191-78-5 Density 0.919 g/cm3
PSA 37.30000 LogP 1.76420
Solubility N/A Melting Point N/A
Formula C9H18O2 Boiling Point 245.2 °C at 760 mmHg
Molecular Weight 158.241 Flash Point 100.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59191-78-5 (3-(hydroxymethyl)octan-2-one) Hazard Symbols N/A
Synonyms

3-(Hydroxymethyl)-2-octanone;UNII-9O1364HRDW;

 

3-(Hydroxymethyl)octan-2-one Specification

The 2-Octanone,3-(hydroxymethyl)-, with the CAS registry number 59191-78-5, is also known as 3-(Hydroxymethyl)-2-octanone. Its EINECS number is 261-652-1. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24. What's more, its systematic name is 3-(hydroxymethyl)octan-2-one.

Physical properties of 2-Octanone,3-(hydroxymethyl)- are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.3; (6)ACD/BCF (pH 7.4): 11.3; (7)ACD/KOC (pH 5.5): 197.41; (8)ACD/KOC (pH 7.4): 197.41; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 45.26 cm3; (15)Molar Volume: 172 cm3; (16)Polarizability: 17.94×10-24cm3; (17)Surface Tension: 32 dyne/cm; (18)Density: 0.919 g/cm3; (19)Flash Point: 100.7 °C; (20)Enthalpy of Vaporization: 56.04 kJ/mol; (21)Boiling Point: 245.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00484 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(CCCCC)CO)C
(2)Std. InChI: InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3
(3)Std. InChIKey: XLFYWCDNLLZTIW-UHFFFAOYSA-N

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