2-methylprop-2-en-1-ol

• ChemBase ID: 77898
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: OCC(=C)C
• Canonical SMILES: CC(=C)CO
• InChI: InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3
• InChIKey: BYDRTKVGBRTTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylprop-2-en-1-ol
• IUPAC Traditional name: methallyl alcohol
• Synonyms: β-Methallyl alcohol; ‘Isobutenol’; 2-Methyl-2-propen-1-ol; METHALLYL ALCOHOL; Isobutan-1-ol; 2-Methylprop-2-en-1-ol; β-甲基烯丙醇; “异丁烯醇"; 2-甲基-2-丙烯-1-醇

Database IDs

• CAS Number: 513-42-8
• EC Number: 208-161-0
• MDL Number: MFCD00004737
• Beilstein Number: 969226
• PubChem SID: 162042741; 24847061
• PubChem CID: 10557

CALCULATED PROPERTIES

• Acid pKa: 16.603712
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.45603403
• LogD (pH = 7.4): 0.45603403
• Log P: 0.45603403
• Molar Refractivity: 21.706 cm^3
• Polarizability: 8.475043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26 - 30°C
• Boiling Point: 113-115 °C(lit.); 113-115°C
• Flash Point: 32 °C; 32°C; 89.6 °F
• Density: 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)
• Hydrophobicity(logP): 0.409

Safety Information

• Storage Warning: Irritant/Flammable
• RTECS: UD5250000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2614
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38; R:10
• Safety Statements: 26-36; S:9-16-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2614 3/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: CH2=C(CH3)CH2OH

DETAILS

MP Biomedicals - 05207192

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112046

Packaging
1, 5 mL in glass bottle