ethyl 3-hydroxybutanoate

• ChemBase ID: 70571
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(CC(C)O)OCC
• Canonical SMILES: CCOC(=O)CC(O)C
• InChI: InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
• InChIKey: OMSUIQOIVADKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxybutanoate
• IUPAC Traditional name: ethyl 3-hydroxybutanoate
• Synonyms: Ethyl 3-hydroxybutanoate; Ethyl 3-hydroxybutyrate; 3-Hydroxybutyric acid ethyl ester; Ethyl 3-hydroxybutyrate; 3-羟基丁酸乙酯

Database IDs

• CAS Number: 5405-41-4; 35608-64-1
• EC Number: 226-456-2
• MDL Number: MFCD00004545
• Beilstein Number: 1446190
• PubChem SID: 162036286; 24901699; 24874695; 24894495
• PubChem CID: 62572
• FEMA ID: 3428
• Council of Europe Number: 10596
• Flavis Number: 9.522

CALCULATED PROPERTIES

• Acid pKa: 15.407232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11569601
• LogD (pH = 7.4): 0.115696006
• Log P: 0.11569601
• Molar Refractivity: 32.9818 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

• Boiling Point: 169-171°C; 170 °C(lit.)
• Flash Point: 170.6 °F; 64°C(148°F); 77 °C
• Density: 1.011 g/mL at 25 °C; 1.013; 1.017 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210; n20/D 1.42(lit.); n20/D 1.421
• Organoleptic: grape; sweet

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• Safety Statements: 24/25
• TSCA Listed: false; 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); ≥98%; 95+%; 98%; 98+%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: CH3CH(OH)CH2COOC2H5

DETAILS

Sigma Aldrich - W342807

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - E30603

Packaging
25 g in glass bottle

Sigma Aldrich - W342815

Packaging
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle