Basic information
- Name:
Pentanoic acid,3-hydroxy-, methyl ester, (3S)-
- Superlist Name:
- (+)-Methyl (S)-3-hydroxyvalerate
- CAS No.:
42558-50-9
- Molecular Structure:
- Formula:
- C6H12O3
- Molecular Weight:
- 132.16
- Synonyms:
- Pentanoicacid, 3-hydroxy-, methyl ester, (S)-;Methyl (S)-3-hydroxypentanoate;
- Density:
- 1.025 g/cm3
- Boiling Point:
- 203.949 °C at 760 mmHg
- Flash Point:
- 80.89 °C
- Safety Description:
- 23-24/25 Details
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Specification
The Pentanoic acid,3-hydroxy-, methyl ester, (3S)-, with CAS registry number 42558-50-9, belongs to the following product categories: (1)Alcohols, Hydroxy Esters and Derivatives; (2)Chiral Compounds. It has the systematic name of methyl (3S)-3-hydroxypentanoate. When use this chemical, do not breathe vapour and avoid contact with skin and eyes.
Physical properties of Pentanoic acid,3-hydroxy-, methyl ester, (3S)-: (1)ACD/LogP: 0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23; (8)ACD/KOC (pH 7.4): 23; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 33.114 cm3; (15)Molar Volume: 128.941 cm3; (16)Polarizability: 13.128×10-24cm3; (17)Surface Tension: 33.285 dyne/cm; (18)Enthalpy of Vaporization: 51.208 kJ/mol; (19)Vapour Pressure: 0.065 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C[C@@H](O)CC
(2)InChI: InChI=1/C6H12O3/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3/t5-/m0/s1
(3)InChIKey: XHFXKKFVUDJSPJ-YFKPBYRVBX
(4)Std. InChI: InChI=1S/C6H12O3/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3/t5-/m0/s1
(5)Std. InChIKey: XHFXKKFVUDJSPJ-YFKPBYRVSA-N