2-methylbut-3-en-1-ol

• ChemBase ID: 153062
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC(CO)C=C
• Canonical SMILES: CC(C=C)CO
• InChI: InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3
• InChIKey: NVGOATMUHKIQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbut-3-en-1-ol
• IUPAC Traditional name: 2-methylbut-3-en-1-ol
• Synonyms: 2-Methyl-3-buten-1-ol; 2-甲基-3-丁烯-1-醇

Database IDs

• CAS Number: 4516-90-9
• MDL Number: MFCD00009985
• PubChem SID: 162247202; 24858308
• PubChem CID: 94292

CALCULATED PROPERTIES

• Acid pKa: 17.460875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8663068
• LogD (pH = 7.4): 0.8663068
• Log P: 0.8663068
• Molar Refractivity: 26.6506 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121 °C/756 mmHg(lit.)
• Flash Point: 91.4 °F
• Density: 0.835 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.427(lit.)

Safety Information

• German water hazard class: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• 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 1987 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: H2C=CHCH(CH3)CH2OH

DETAILS

Sigma Aldrich - 303240

Packaging
1 g in glass bottle