butyl 2-hydroxypropanoate

• ChemBase ID: 153065
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CCCCOC(=O)C(C)O
• Canonical SMILES: CCCCOC(=O)C(O)C
• InChI: InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
• InChIKey: MRABAEUHTLLEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-hydroxypropanoate
• IUPAC Traditional name: butyl lactate
• Synonyms: Butyl lactate; 乳酸丁酯

Database IDs

• CAS Number: 138-22-7
• EC Number: 205-316-4
• MDL Number: MFCD00004519
• PubChem SID: 162247205; 24857101
• PubChem CID: 8738

CALCULATED PROPERTIES

• Acid pKa: 12.99943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99796355
• LogD (pH = 7.4): 0.9979625
• Log P: 0.99796355
• Molar Refractivity: 37.4825 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -28 °C(lit.)
• Boiling Point: 185-187 °C(lit.)
• Flash Point: 156.2 °F
• Density: 0.984 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)
• Vapor Pressure: 0.4 mmHg ( 20 °C)
• Vapor Density: 5.04 (vs air)

Safety Information

• RTECS: OD4025000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CH(OH)CO2(CH2)3CH3

DETAILS

Sigma Aldrich - 283320

Packaging
2 kg in glass bottle
25, 500 g in glass bottle