hept-2-enal

• ChemBase ID: 90536
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O=C/C=C/CCCC
• Canonical SMILES: CCCC/C=C/C=O
• InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
• InChIKey: NDFKTBCGKNOHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-2-enal; (2E)-hept-2-enal
• IUPAC Traditional name: 2-heptenal; 2-heptenal, (2E)-
• Synonyms: trans-2-Heptenal; 2-HEPTEN-1-AL; trans-2-Heptenal; (E)-Hept-2-enal; hept-2-enal; 反-2-庚烯醛

Database IDs

• CAS Number: 2463-63-0; 18829-55-5
• EC Number: 242-608-0
• MDL Number: MFCD00007010
• Beilstein Number: 1700822
• PubChem SID: 24901506; 162077333; 24855157; 24845054; 24859427
• PubChem CID: 5283316
• FEMA ID: 3165
• Council of Europe Number: 730
• Flavis Number: 5.15

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.094672
• LogD (pH = 7.4): 2.094672
• Log P: 2.094672
• Molar Refractivity: 35.8425 cm^3
• Polarizability: 13.459945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/50 mmHg(lit.); 90-91°C/50mm
• Flash Point: 123.8 °F; 51 °C; 53°C
• Density: 0.857; 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.450; n20/D 1.450(lit.)
• Vapor Density: >1 (vs air)
• Hydrophobicity(logP): 2.107
• Organoleptic: apple; lemon; green; fatty; spicy; vegetable

Safety Information

• Storage Warning: Irritant
• RTECS: MJ8795000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1988
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21-43
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H311-H317-H332
• GHS Precautionary statements: 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥96.0% (GC); 90%; 95%; 95+%; 97%
• Grade: FG; Halal; Kosher; NI; purum; technical grade
• Contains: 0.1-0.5% alpha-tocopherol as antioxidant
• Linear Formula: CH3(CH2)3CH=CHCHO

DETAILS

MP Biomedicals - 05215629

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05215627

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W316504

Packaging
1 kg in glass bottle
1 sample in glass bottle
200 g in poly bottle
4 kg in steel drum

Sigma Aldrich - 324140

Packaging
5 g in glass bottle