(2E,4E)-hexa-2,4-dien-1-ol

• ChemBase ID: 76929
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: OC/C=C/C=C/C
• Canonical SMILES: C/C=C/C=C/CO
• InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
• InChIKey: MEIRRNXMZYDVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-hexa-2,4-dien-1-ol; hexa-2,4-dien-1-ol
• IUPAC Traditional name: 2,4-hexadien-1-ol
• Synonyms: trans,trans-2,4-Hexadien-1-ol; 2,4-HEXADIEN-1-OL TECHNICAL GRADE; Sorbic alcohol; (2E,4E)-1-Hydroxyhexa-2,4-diene; (2E,4E)-Hexa-2,4-dien-1-ol; 1-Hydroxy-2,4-hexadiene; Sorbyl alcohol; (2E,4E)-2,4-己二烯-1-醇; 反式-2,4-己二烯-1-醇; 反式,反式-2,4-已二烯-1-醇

Database IDs

• CAS Number: 111-28-4; 17102-64-6
• EC Number: 241-173-4; 203-853-9
• MDL Number: MFCD00002925
• Beilstein Number: 1719722; 1719718
• PubChem SID: 24901938; 24874445; 162041828; 24851028
• PubChem CID: 641256
• FEMA ID: 3922

CALCULATED PROPERTIES

• Acid pKa: 16.20619
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1265234
• LogD (pH = 7.4): 1.1265234
• Log P: 1.1265234
• Molar Refractivity: 33.4161 cm^3
• Polarizability: 11.9286 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-33 °C; 27-33°C; 28-33 °C(lit.); 30-31°C; 31°C
• Boiling Point: 79-80°C/12mm; 80 °C/12 mmHg(lit.); 80°C/12mm
• Flash Point: 161.6 °F; 72 °C; 72°C; 72°C(161°F)
• Density: 0.871; 0.871 g/ml; 0.871 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: almond; apple; herbaceous; wine-like; green; green

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Corrosive/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: MM3325000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-38-41; 22-37/38-41; R:27
• Safety Statements: 26-36/37; 26-36-39; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H311-H315-H318; H302-H312-H315-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338; P280-P305 + P351 + P338-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95.0% (GC); ≥97%; 97%; 98%, stab. with 0.1% alpha-tocopherol
• Grade: Kosher; purum; TECHNICAL
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH=CHCH=CHCH2OH

DETAILS

MP Biomedicals - 05207580

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W507903

Features and Benefits
Fresh, green, herbal

Sigma Aldrich - W392200

Biochem/physiol Actions
Odor at 1%
Taste at 10-40 ppm
Other Notes
Natural occurrence: Raw and cooked asparagus, naranjilla fruit.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - 183059

Packaging
10, 50 g in ampule