methyl 3-hydroxy-2-methylidenebutanoate

• ChemBase ID: 146882
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC(C(=C)C(=O)OC)O
• Canonical SMILES: COC(=O)C(=C)C(O)C
• InChI: InChI=1S/C6H10O3/c1-4(5(2)7)6(8)9-3/h5,7H,1H2,2-3H3
• InChIKey: VLCAYQIMSMPEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2-methylidenebutanoate
• IUPAC Traditional name: methyl 3-hydroxy-2-methylidenebutanoate
• Synonyms: Methyl 3-hydroxy-2-methylenebutyrate; 3-羟基-2-亚甲基丁酸甲酯

Database IDs

• CAS Number: 18020-65-0
• MDL Number: MFCD00192302
• PubChem SID: 162241074; 24865264
• PubChem CID: 5080248

CALCULATED PROPERTIES

• Acid pKa: 14.670037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44352904
• LogD (pH = 7.4): 0.443529
• Log P: 0.44352904
• Molar Refractivity: 32.6111 cm^3
• Polarizability: 12.963648 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C/20 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 1.071 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3CH(OH)C(=CH2)CO2CH3

DETAILS

Sigma Aldrich - 404667

Packaging
5 mL in glass bottle