(3Z)-hex-3-en-1-ol

• ChemBase ID: 126610
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC/C=C\CCO
• Canonical SMILES: OCC/C=C\CC
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
• InChIKey: UFLHIIWVXFIJGU-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-ol
• IUPAC Traditional name: cis-3-hexenol
• Synonyms: Cis-3-Hexen-1-ol; cis-3-Hexen-1-ol; (Z)-Hex-3-en-1-ol; 顺-3-己烯-1-醇

Database IDs

• CAS Number: 928-96-1
• EC Number: 213-192-8
• MDL Number: MFCD00063217
• Beilstein Number: 1719712
• Merck Index: 144700
• PubChem SID: 24901154; 24901153; 24895448; 162220940; 24877758
• PubChem CID: 5281167
• CHEBI ID: 28857
• Chemspider ID: 21105914
• FEMA ID: 2563
• KEGG ID: C08492
• Unique Ingredient Identifier: V14F8G75P4
• Wikipedia Title: Cis-3-Hexen-1-ol
• Council of Europe Number: 750
• Flavis Number: 2.056

CALCULATED PROPERTIES

• Acid pKa: 16.79179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3325377
• LogD (pH = 7.4): 1.3325377
• Log P: 1.3325377
• Molar Refractivity: 32.4535 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

• Apperance: APHA: ≤100
• Melting Point: -61 - -62 °C
• Boiling Point: 156-157 °C(lit.); 156-157°C
• Flash Point: 111.2 °F; 44 °C; 44°C(111°F)
• Density: 0.846 g/cm^3; 0.848; 0.848 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.44(lit.); n20/D 1.440
• Vapor Density: 3.45 (vs air)
• Organoleptic: green

Safety Information

• RTECS: MP8400000
• UN Number: 1987; UN1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• 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 1987 3/PG 3
• 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%; ≥98.0% (GC); 95+%; 98%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: C2H5CH=CHCH2CH2OH

DETAILS

Sigma Aldrich - W256323

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - H12900

Packaging
10 g in glass bottle

Sigma Aldrich - W256307

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum