Basic information
- Name:
Butanoic acid,3-hydroxy-, methyl ester, (3S)-
- Superlist Name:
- Methyl (S)-(+)-3-hydroxybutyrate
- CAS No.:
53562-86-0
- Molecular Structure:
- Formula:
- C5H10O3
- Molecular Weight:
- 118.13
- Synonyms:
- (+)-(3S)-3-Hydroxybutanoic acid methylester;(3S)-3-Hydroxybutanoic acid methyl ester;(S)-3-Hydroxybutanoic acidmethyl ester;(S)-Methyl3-hydroxybutanoate;Methyl (+)-3-hydroxybutanoate;Methyl (S)-3-hydroxybutyrate;
- EINECS:
- 258-628-8
- Density:
- 1.05 g/cm3
- Boiling Point:
- 161.9 °C at 760 mmHg
- Flash Point:
- 71.7 °C
- Appearance:
- clear colorless liquid
- Risk Codes:
- 38-41
- Safety Description:
- 23-24/25 Details
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Specification
The IUPAC name of Methyl (S)-(+)-3-hydroxybutyrate is methyl (3S)-3-hydroxybutanoate. With the CAS registry number 53562-86-0, it is also named as Butanoic acid, 3-hydroxy-, methyl ester, (S)-. The product's categories are Alcohols, Hydroxy Esters and Derivatives; Chiral Compounds; Building Blocks for Liquid Crystals; Chiral Building Blocks; Chiral Compounds (Building Blocks for Liquid Crystals); Functional Materials; Simple Alcohols (Chiral); Synthetic Organic Chemistry; Chiral Building Blocks; Esters; Organic Building Blocks. It is clear colorless liquid which should be sealed in the container and stored at the temperature of 0-6°C.
The other characteristics of Methyl (S)-(+)-3-hydroxybutyrate can be summarized as: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.42; (8)Molar Refractivity: 28.48 cm3; (9)Molar Volume: 112.4 cm3; (10)Polarizability: 11.29×10-24 cm3; (11)Surface Tension: 33.2 dyne/cm; (12)Flash Point: 71.7 °C; (13)Enthalpy of Vaporization: 46.4 kJ/mol; (14)Boiling Point: 161.9 °C at 760 mmHg; (15)Vapour Pressure: 0.768 mmHg at 25°C; (16)Rotatable Bond Count: 3; (17)Exact Mass: 118.062994; (18)MonoIsotopic Mass: 118.062994; (19)Topological Polar Surface Area: 46.5; (20)Heavy Atom Count: 8; (21)Complexity: 79.7; (22)Defined Atom StereoCenter Count: 1.
When you are using this chemical, please be cautious about it as the following:
It is irritating to skin and has risk of serious damage to the eyes. So people should not breathe vapour and avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)C[C@@H](O)C
2. InChI:InChI=1/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
3. InChIKey:LDLDJEAVRNAEBW-BYPYZUCNBL
4. Std. InChI:InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
5. Std. InChIKey:LDLDJEAVRNAEBW-BYPYZUCNSA-N