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

• ChemBase ID: 110650
• 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
• InChIKey: ZCHHRLHTBGRGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-hex-2-en-1-ol; hex-2-en-1-ol
• IUPAC Traditional name: (2E)-hex-2-en-1-ol; hex-2-en-1-ol
• Synonyms: trans-2-Hexen-1-ol; trans-2-HEXENOL; 反式-2-己烯-1-醇

Database IDs

• CAS Number: 928-95-0
• EC Number: 213-191-2
• MDL Number: MFCD00002927
• Beilstein Number: 1719709
• PubChem SID: 162089337; 24877759; 24901152; 24848064
• PubChem CID: 5318042
• FEMA ID: 2562
• Council of Europe Number: 69

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: 158-160 °C(lit.); 158-160°C
• Flash Point: 129.2 °F; 54 °C; 54°C(129°F)
• Density: 0.843; 0.849 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; n20/D 1.438; n20/D 1.438(lit.)
• Organoleptic: apple; banana; orange; fatty; green; wine-like; fruity; raspberry; strawberry; vegetable; herbaceous; minty

Safety Information

• RTECS: MP8390000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36; 10-36/37/38
• Safety Statements: 23-26-60; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H319-H303-H313
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338
• 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
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥95.0% (GC); 96%; 97%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3CH2CH2CH=CHCH2OH

DETAILS

MP Biomedicals - 05215829

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 132667

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W256218

Biochem/physiol Actions
Taste at 2.0-9.0 ppm
Other Notes
Natural occurrence: Raspberry, orange, apple, green tea, kiwi, peach, strawberry and tomato.

REFERENCES

• For silylation and conversion to azides, nitriles and sulfones, see: J. Org. Chem., 55, 3274 (1990).