3-methylpent-1-en-3-ol

• ChemBase ID: 151511
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC(C)(C=C)O
• Canonical SMILES: CC(C=C)(CC)O
• InChI: InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
• InChIKey: HFYAEUXHCMTPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpent-1-en-3-ol
• IUPAC Traditional name: 1-penten-3-ol, 3-methyl-
• Synonyms: 3-Methyl-1-penten-3-ol; Ethyl methyl vinyl carbinol; 3-甲基-1-戊烯-3-醇

Database IDs

• CAS Number: 918-85-4
• EC Number: 213-044-2
• MDL Number: MFCD00004481
• PubChem SID: 162245664; 24856567
• PubChem CID: 13519

CALCULATED PROPERTIES

• Acid pKa: 18.31177
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4323468
• LogD (pH = 7.4): 1.4323468
• Log P: 1.4323468
• Molar Refractivity: 31.005 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C(lit.); 118°C
• Flash Point: 26 °C; 26°C(79°F); 78.8 °F
• Density: 0.838; 0.838 g/mL at 25 °C(lit.)
• Refractive Index: 1.4280; n20/D 1.428(lit.)

Safety Information

• RTECS: SB3495000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22
• Safety Statements: 16-36; 36-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A
• 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%; 99%
• Linear Formula: C2H5C(CH3)(OH)CH=CH2

DETAILS

Sigma Aldrich - 274151

Packaging
5 g in glass bottle