4-methylhept-1-en-4-ol

• ChemBase ID: 112363
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCC(C)(O)CC=C
• Canonical SMILES: CCCC(CC=C)(O)C
• InChI: InChI=1S/C8H16O/c1-4-6-8(3,9)7-5-2/h4,9H,1,5-7H2,2-3H3
• InChIKey: PYKQMQBNPLNLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhept-1-en-4-ol
• IUPAC Traditional name: 4-methylhept-1-en-4-ol
• Synonyms: 4-METHYL-1-HEPTEN-4-OL; Allyl methyl n-propyl carbinol; 4-Methyl-1-hepten-4-ol; 4-甲基-1-庚烯-4-醇

Database IDs

• CAS Number: 1186-31-8
• MDL Number: MFCD00021838
• PubChem SID: 162097459
• PubChem CID: 136921

CALCULATED PROPERTIES

• Acid pKa: 19.364466
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1655765
• LogD (pH = 7.4): 2.1655767
• Log P: 2.1655767
• Molar Refractivity: 40.361 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 51°C(124°F)
• Density: 0.83

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05223628

MP Biomedicals Rare Chemical collection