methyl (3S)-3-hydroxypentanoate

• ChemBase ID: 152174
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CC[C@@H](CC(=O)OC)O
• Canonical SMILES: CC[C@@H](CC(=O)OC)O
• InChI: InChI=1S/C6H12O3/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3/t5-/m0/s1
• InChIKey: XHFXKKFVUDJSPJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-hydroxypentanoate
• IUPAC Traditional name: methyl (3S)-3-hydroxypentanoate
• Synonyms: (+)-Methyl (S)-3-hydroxypentanoate; (+)-Methyl (S)-3-hydroxyvalerate; (S)-Methyl 3-hydroxypentanoate; (+)-甲基(S)-3-羟基戊酸酯; (+)-(S)-3-羟基戊酸甲酯

Database IDs

• CAS Number: 42558-50-9
• MDL Number: MFCD00216722
• Beilstein Number: 4655381
• PubChem SID: 24880308; 162246319
• PubChem CID: 10290819

CALCULATED PROPERTIES

• Acid pKa: 15.009151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28141046
• LogD (pH = 7.4): 0.28141046
• Log P: 0.28141046
• Molar Refractivity: 32.7572 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 1.029 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.427
• Optical Rotation: [α]20/D +37±2°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 97%
• Empirical Formula (Hill Notation): C6H12O3

DETAILS

Sigma Aldrich - 56657

Caution
may discolor to brown on storage
Packaging
1, 5 mL in glass bottle