(3Z)-hex-3-enal

• ChemBase ID: 126611
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: O=CC/C=C\CC
• Canonical SMILES: CC/C=C\CC=O
• InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-
• InChIKey: GXANMBISFKBPEX-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-enal
• IUPAC Traditional name: cis-3-hexenal
• Synonyms: Leaf aldehyde; Cis-3-Hexenal; cis-3-Hexenal solution; 顺式-3-己烯醛 溶液

Database IDs

• CAS Number: 6789-80-6
• MDL Number: MFCD00065446
• PubChem SID: 162220941; 24901150
• PubChem CID: 643941
• Chemspider ID: 559032
• FEMA ID: 2561
• Unique Ingredient Identifier: 6V54TKA96C
• Wikipedia Title: Cis-3-Hexenal
• Council of Europe Number: 2008
• Flavis Number: 5.075

CALCULATED PROPERTIES

• Acid pKa: 16.164265
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2903582
• LogD (pH = 7.4): 1.2903582
• Log P: 1.2903582
• Molar Refractivity: 31.2648 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: 126 °C; 20 °C/0.2 mmHg
• Flash Point: 140 °F; 60 °C
• Density: 0.851 g/cm3; 0.982 g/mL at 25 °C
• Refractive Index: n20/D 1.44
• Organoleptic: apple; grape; lilac; orange; floral; pear; pineapple; strawberry; green; vegetable

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1207
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1207 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Concentration: 50% in triacetin
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH2CH2CH=CHCHO