2,4-diethylhepta-2,6-dienal

• ChemBase ID: 139052
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: CCC(CC=C)/C=C(/CC)\C=O
• Canonical SMILES: C=CCC(/C=C(\C=O)/CC)CC
• InChI: InChI=1S/C11H18O/c1-4-7-10(5-2)8-11(6-3)9-12/h4,8-10H,1,5-7H2,2-3H3
• InChIKey: QAFGEOHWEQLURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethylhepta-2,6-dienal
• IUPAC Traditional name: 2,4-diethylhepta-2,6-dienal
• Synonyms: 2,4-Diethyl-2,6-heptadienal, mixture of isomers; 2,4-二乙基-2,6-庚二烯醛，异构体混合物

Database IDs

• CAS Number: 85136-07-8
• EC Number: 285-729-4
• MDL Number: MFCD00009789
• PubChem SID: 24854346; 162233303
• PubChem CID: 16211670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.362391
• LogD (pH = 7.4): 3.362391
• Log P: 3.362391
• Molar Refractivity: 53.9943 cm^3
• Polarizability: 20.609564 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C/12 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 0.862 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4676(lit.)

Safety Information

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

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: H2C=CHCH2CH(C2H5)CH=C(C2H5)CHO

DETAILS

Sigma Aldrich - 238805

Packaging
100 g in glass bottle