butyl (2S)-2-hydroxypropanoate

• ChemBase ID: 136734
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CCCCOC(=O)[C@H](C)O
• Canonical SMILES: CCCCOC(=O)[C@@H](O)C
• InChI: InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3/t6-/m0/s1
• InChIKey: MRABAEUHTLLEML-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (2S)-2-hydroxypropanoate
• IUPAC Traditional name: butyl (2S)-2-hydroxypropanoate
• Synonyms: (-)-Butyl L-lactate; Butyl (S)-(-)-lactate; (-)-Butyl L-lactate; n-Butyl (S)-(-)-2-hydroxypropionate; L-Lactic acid n-butyl ester; n-Butyl L-lactate; L-乳酸(-)-丁酯; (S)-(-)-乳酸丁酯; L-乳酸(-)-丁酯; L-乳酸正丁酯

Database IDs

• CAS Number: 34451-19-9
• EC Number: 252-036-3
• MDL Number: MFCD00004519; MFCD00066454
• Beilstein Number: 1721597
• PubChem SID: 162231004; 24885981; 24900916; 24866308
• PubChem CID: 6999977
• FEMA ID: 2205
• Council of Europe Number: 372

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: 183-190 °C(lit.); 185-187 °C(lit.); 185-187°C
• Flash Point: 156.2 °F; 69 °C; 69°C(157°F)
• Auto Ignition Point: 720 °F
• Density: 0.981 g/mL at 20 °C(lit.); 0.984; 0.984 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210
• Vapor Density: 4 (20 °C, vs air)
• Optical Rotation: [α]20/D -12°, neat; [α]20/D -13±1°, neat
• Organoleptic: creamy; sweet

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (sum of enantiomers, GC); 97+%; 98%
• Grade: Halal; Kosher
• Linear Formula: CH3CH(OH)CO2(CH2)3CH3
• Empirical Formula (Hill Notation): C7H14O3

DETAILS

Sigma Aldrich - 420077

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - 69819

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - W220507

Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
5, 10, 25 kg in poly drum