(2E)-oct-2-enal

• ChemBase ID: 110929
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCCCC/C=C/C=O
• Canonical SMILES: CCCCC/C=C/C=O
• InChI: InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
• InChIKey: LVBXEMGDVWVTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-oct-2-enal; oct-2-enal
• IUPAC Traditional name: (E)-2-octenal; 2-octenal
• Synonyms: (6)-Shogaol; Shogaol; trans-2-Octenal; Trans-2-OCTEN-L-AL; 反式-2-辛烯醛

Database IDs

• CAS Number: 2548-87-0; 555-66-8
• EC Number: 219-833-8
• MDL Number: MFCD00007011
• PubChem SID: 24856182; 162096978; 24901558
• PubChem CID: 5283324; 5281794
• CHEMBL: 25948
• FEMA ID: 3215
• Unique Ingredient Identifier: 83DNB5FIRF
• Wikipedia Title: Shogaol
• Council of Europe Number: 663
• Flavis Number: 5.19

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5392406
• LogD (pH = 7.4): 2.5392406
• Log P: 2.5392406
• Molar Refractivity: 40.4435 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86 °C/19 mmHg(lit.); 84-86°C/19mm
• Flash Point: 150.8 °F; 66 °C; 71°C(160°F)
• Density: 0.84; 0.846 g/mL at 25 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.45(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: herbaceous; green; spicy

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38-43
• Safety Statements: 24-37; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P262
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥94%; 94%; 95%
• Grade: Halal; Kosher; NI; technical grade
• Linear Formula: CH3(CH2)4CH=CHCHO

DETAILS

MP Biomedicals - 05217050

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W321508

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

Sigma Aldrich - 269956

Packaging
5, 25 g in glass bottle