3-methylhex-5-en-3-ol

• ChemBase ID: 109300
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC(C)(O)CC=C
• Canonical SMILES: CC(CC)(CC=C)O
• InChI: InChI=1S/C7H14O/c1-4-6-7(3,8)5-2/h4,8H,1,5-6H2,2-3H3
• InChIKey: GBARKLJMQRUBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhex-5-en-3-ol
• IUPAC Traditional name: 3-methylhex-5-en-3-ol
• Synonyms: 3-METHYL-5-HEXEN-3-OL; 3-Methyl-5-hexen-3-ol; Allyl ethyl methyl carbinol; 3-甲基-5-己烯-3-醇

Database IDs

• CAS Number: 1569-44-4
• MDL Number: MFCD00021826
• PubChem SID: 24847009; 162096112
• PubChem CID: 15288

CALCULATED PROPERTIES

• Acid pKa: 19.164474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.721008
• LogD (pH = 7.4): 1.7210081
• Log P: 1.7210081
• Molar Refractivity: 35.76 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139 °C(lit.); 138-139°C
• Flash Point: 109.4 °F; 43 °C; 44°C(111°F)
• Density: 0.835 g/mL at 25 °C(lit.); 0.84
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• RTECS: MP8599000
• UN Number: 1993; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-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 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H14O

DETAILS

MP Biomedicals - 05210539

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111090

Packaging
5 mL in glass bottle