hex-1-en-3-ol

• ChemBase ID: 107676
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCCC(O)C=C
• Canonical SMILES: CCCC(C=C)O
• InChI: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3
• InChIKey: BVOSSZSHBZQJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-1-en-3-ol
• IUPAC Traditional name: 1-hexen-3-ol
• Synonyms: 1-Hexen-3-ol; n-Propyl vinyl carbinol; hex-1-En-3-ol; 1-HEXENE-3-OL; 1-己烯-3-醇

Database IDs

• CAS Number: 4798-44-1
• EC Number: 225-355-0
• MDL Number: MFCD00004581
• Beilstein Number: 1720166
• PubChem SID: 24901806; 24895447; 162093744
• PubChem CID: 20928
• FEMA ID: 3608
• Council of Europe Number: 10220
• Flavis Number: 2.104

CALCULATED PROPERTIES

• Acid pKa: 17.598621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5963389
• LogD (pH = 7.4): 1.5963389
• Log P: 1.5963389
• Molar Refractivity: 30.9678 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134°C; 134°C; 134-135 °C(lit.)
• Flash Point: 35 °C; 35°C(95°F); 95 °F
• Density: 0.834 g/ml; 0.834 g/mL at 25 °C(lit.); 0.837
• Refractive Index: 1.4290; n20/D 1.428(lit.)
• Organoleptic: banana; ethereal; wine-like

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-22; R:10
• Safety Statements: 16-29-33; 36; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H302
• 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 1987 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98%
• Grade: Halal; Kosher
• Contains: alpha-tocopherol, synthetic
• Linear Formula: CH3CH2CH2CH(OH)CH=CH2

DETAILS

MP Biomedicals - 05204567

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W360805

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - H12854

Packaging
10 g in ampule