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CAS No.: | 59191-78-5 |
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Name: | 3-(hydroxymethyl)octan-2-one |
Molecular Structure: | |
Formula: | C9H18O2 |
Molecular Weight: | 158.241 |
Synonyms: | 3-(Hydroxymethyl)-2-octanone;UNII-9O1364HRDW; |
EINECS: | 261-652-1 |
Density: | 0.919 g/cm3 |
Boiling Point: | 245.2 °C at 760 mmHg |
Flash Point: | 100.7 °C |
PSA: | 37.30000 |
LogP: | 1.76420 |
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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