(4Z)-hept-4-enal

• ChemBase ID: 147451
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC/C=C\CCC=O
• Canonical SMILES: CC/C=C\CCC=O
• InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
• InChIKey: VVGOCOMZRGWHPI-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-hept-4-enal
• IUPAC Traditional name: (4Z)-hept-4-enal
• Synonyms: cis-4-Heptenal; cis-4-Hepten-1-al; 顺式-4-庚烯醛; 顺式-4-庚烯醇

Database IDs

• CAS Number: 6728-31-0
• EC Number: 229-779-7
• MDL Number: MFCD00014682
• Beilstein Number: 1902614
• PubChem SID: 162241639; 24845109; 24901613
• PubChem CID: 5362814
• FEMA ID: 3289
• Council of Europe Number: 2124
• Flavis Number: 5.085

CALCULATED PROPERTIES

• Acid pKa: 15.721457
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7349269
• LogD (pH = 7.4): 1.7349269
• Log P: 1.7349269
• Molar Refractivity: 35.8658 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: 60 °C/25 mmHg(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 0.847 g/mL at 25 °C(lit.); 0.850 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.434; n20/D 1.434(lit.)
• Organoleptic: butter; minty; fishy; vegetable

Safety Information

• UN Number: 1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥93.0% (GC); ≥98%
• Grade: analytical standard; FG; Halal; Kosher; NI
• Contains: 0.50% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH2CH=CHCH2CH2CHO
• Empirical Formula (Hill Notation): C7H12O

DETAILS

Sigma Aldrich - W328901

Biochem/physiol Actions
Taste at 20 ppm
Other Notes
Natural occurrence: Butter, dried bonito, fish, krill, milk, boiled potato, peppermint, Scotch, spearmint, wheat bread.