oct-1-en-3-ol

• ChemBase ID: 111850
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCCC(O)C=C
• Canonical SMILES: CCCCCC(C=C)O
• InChI: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
• InChIKey: VSMOENVRRABVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-1-en-3-ol
• IUPAC Traditional name: 1-octen-3-ol
• Synonyms: 1-OCTEN-3-OL; Amyl vinyl carbinol; 1-vinylhexanol; matsutake alcohol; vinyl amyl carbinol; vinyl hexanol; matsuica alcohol; mushroom alcohol; 3-hydroxy-1-octene; Pentyl vinyl carbinol; 1-Octen-3-ol; n-Amyl vinyl carbinol; n-Pentyl vinyl carbinol; 戊基乙烯基甲醇; 1-辛烯-3-醇

Database IDs

• CAS Number: 3391-86-4
• EC Number: 222-226-0
• MDL Number: MFCD00004589
• Beilstein Number: 1744110
• PubChem SID: 24898015; 24901183; 24886758; 162097315
• PubChem CID: 18827
• CHEBI ID: 34118
• Chemspider ID: 17778
• FEMA ID: 2805
• KEGG ID: C14272
• Unique Ingredient Identifier: WXB511GE38
• Wikipedia Title: 1-Octen-3-ol
• Council of Europe Number: 72
• Flavis Number: 2.023

CALCULATED PROPERTIES

• Acid pKa: 17.48764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4854763
• LogD (pH = 7.4): 2.4854763
• Log P: 2.4854763
• Molar Refractivity: 40.1698 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -49°C
• Boiling Point: 173-175°C; 84°C; 84-85 °C/25 mmHg(lit.)
• Flash Point: 154.4 °F; 61°C(141°F); 68 °C
• Density: 0.83 g/mL at 25 °C(lit.); 0.830 g/ml; 0.833
• Refractive Index: 1.4370; n20/D 1.437; n20/D 1.437(lit.)
• Organoleptic: cheese; creamy; earthy; herbaceous; fishy; vegetable; meaty

Safety Information

• RTECS: RH3300000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38; 22-36/38; R:22
• Safety Statements: 26; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H331-H302-H315-H319-H335-H227-H313
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3(CH2)4CH(OH)CH=CH2

DETAILS

MP Biomedicals - 05221350

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O5284

Packaging
25 g in glass bottle

Sigma Aldrich - W280518

Biochem/physiol Actions
Taste at 0.01-0.20 ppm
Other Notes
Natural occurrence: Clover, cooked artichoke, fish, mushroom, peas, soybeans, wheat bread, tea, and beef.
Packaging
1 kg in glass bottle
4 kg in comp drum
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum