(+)-Methyl (S)-3-hydroxyvalerate supplier

Name
(+)-METHYL (S)-3-HYDROXYPENTANOATE
EINECS
CAS No. 42558-50-9
Article Data93
CAS DataBase
Density 1.025 g/cm³
Solubility
Melting Point
Formula C₆H₁₂O₃
Boiling Point 203.949 °C at 760 mmHg
Molecular Weight 132.159
Flash Point 80.89 °C
Transport Information
Appearance
Safety 23-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Pentanoicacid, 3-hydroxy-, methyl ester, (S)-;Methyl (S)-3-hydroxypentanoate;
PSA 46.53000
LogP 0.32040

(+)-Methyl (S)-3-hydroxyvalerate 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

Product Name

(+)-METHYL (S)-3-HYDROXYPENTANOATE

(+)-Methyl (S)-3-hydroxyvalerate Specification

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