hex-2-enal

• ChemBase ID: 90540
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: O=C/C=C/CCC
• Canonical SMILES: CCC/C=C/C=O
• InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
• InChIKey: MBDOYVRWFFCFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-2-enal; (2E)-hex-2-enal
• IUPAC Traditional name: hexenal; (E)-2-hexenal
• Synonyms: trans-2-Hexenal; trans-2-Hexenal; beta-Propyl Acrolein; 2-Hexenal, (E)-; trans-2-Hexenal; Leaf aldehyde; trans-2-Hexen-1-al; 反式-2-己烯醛; 反式-2-己烯醛; 叶醛; 2-己烯醛

Database IDs

• CAS Number: 6728-26-3
• EC Number: 229-778-1
• MDL Number: MFCD00007008
• Beilstein Number: 1699684
• PubChem SID: 24848063; 24901149; 162077337; 24877723; 24901151
• PubChem CID: 5281168
• FEMA ID: 2560
• Council of Europe Number: 748
• Flavis Number: 5.073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6501033
• LogD (pH = 7.4): 1.6501033
• Log P: 1.6501033
• Molar Refractivity: 31.2415 cm^3
• Polarizability: 11.614851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 37-38°C/8mm; 47 °C/17 mmHg(lit.); 47°C; 47°C/17mm
• Flash Point: 100.4 °F; 38 °C; 38°C; 38.3°C; 38°C(100°F)
• Density: 0.84 g/ml; 0.846; 0.846 g/mL at 25 °C(lit.); 0.848
• Refractive Index: 1.4470; n20/D 1.446; n20/D 1.446(lit.)
• Vapor Pressure: 10 mm Hg @ 20°C; 10 mmHg ( 20 °C)
• Vapor Density: 3.4 (vs air)
• Organoleptic: almond; apple; fruity; vegetable; green; minty; almond; apple; green; plum; sweet; vegetable

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• RTECS: MP5900000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1988; 1993; UN1989
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-21/22-36/37/38; 10-21/22-43; 10-21/22-43-51/53; R:10-22-27
• Safety Statements: 16-36/37; 16-36/37-61; 26-36/37-60; S:16-36/37/39
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H311-H315-H317-H319-H335; H226-H302-H311-H317; H301-H311-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-P312; P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1988 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%; ≥97.0% (GC); 98%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Impurities: <3% hexenoic acid; ≤2% 2-hexenoic acid
• Linear Formula: CH3CH2CH2CH=CHCHO

DETAILS

MP Biomedicals - 05215800

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157365

1 ml = approx. 0.84 g

Sigma Aldrich - W256005

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

Sigma Aldrich - 132659

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W256110

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle