(2Z)-hex-2-en-1-ol

• ChemBase ID: 137710
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC/C=C\CO
• Canonical SMILES: CCC/C=C\CO
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4-
• InChIKey: ZCHHRLHTBGRGOT-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-hex-2-en-1-ol
• IUPAC Traditional name: (2Z)-hex-2-en-1-ol
• Synonyms: cis-2-Hexen-1-ol; 顺-2-己烯-1-醇; 顺- 2-己烯-1-醇

Database IDs

• CAS Number: 928-94-9
• EC Number: 213-190-7
• MDL Number: MFCD00063209
• Beilstein Number: 1719708
• PubChem SID: 24901939; 24845048; 24853451; 162231972
• PubChem CID: 5324489
• FEMA ID: 3924
• Flavis Number: 2.156

CALCULATED PROPERTIES

• Acid pKa: 16.081474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.488445
• LogD (pH = 7.4): 1.488445
• Log P: 1.488445
• Molar Refractivity: 32.2995 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: 158°C; 166 °C(lit.)
• Flash Point: 138.2 °F; 54°C(129°F); 59 °C
• Density: 0.847; 0.847 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.441; n20/D 1.441(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: alcohol; almond; apple; vegetable; wine-like; pepper; green

Safety Information

• RTECS: MP8395000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36; 36
• Safety Statements: 26; 26-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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: ≥90%; ≥90% (GC); 94%, remainder mainly trans isomer; 95%
• Grade: Halal; Kosher; technical
• Impurities: <10% trans isomer
• Linear Formula: CH3CH2CH2CH=CHCH2OH

DETAILS

Sigma Aldrich - 224707

Packaging
5 g in glass bottle

Sigma Aldrich - W392405

Biochem/physiol Actions
Odor at 1%
Taste at 5-50 ppm
Other Notes
Natural Occurrence: Fresh and cooked apple, sour cherry, blueberry, black currant, papaya, peach, french fried potato, tomato, butter, hop oil, cognac, red and white wines, and black tea.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum