dec-4-enal

• ChemBase ID: 90487
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: O=CCC/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/CCC=O
• InChI: InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: CWRKZMLUDFBPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dec-4-enal; (4E)-dec-4-enal
• IUPAC Traditional name: dec-4-enal; (4E)-dec-4-enal
• Synonyms: cis-4-Decen-1-al; trans-4-Decen-1-al; trans-4-Decenal; 反式-4-癸烯醛; 反-4-癸烯醛

Database IDs

• CAS Number: 65405-70-1; 21662-09-9
• EC Number: 265-741-6
• MDL Number: MFCD00065447; MFCD00007024
• Beilstein Number: 4230058
• PubChem SID: 162077287
• PubChem CID: 5702654

CALCULATED PROPERTIES

• Acid pKa: 17.950216
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0686328
• LogD (pH = 7.4): 3.0686328
• Log P: 3.0686328
• Molar Refractivity: 49.6688 cm^3
• Polarizability: 18.9974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/10mm; 80°C/4mm; 90-100°C/15mm
• Flash Point: 78°C; 81°C; 85°C(185°F)
• Density: 0.842
• Refractive Index: 1.4450

Safety Information

• Storage Warning: Irritant
• RTECS: HE2070000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%, may cont. ca 7% cis-isomer
• Impurities: 2-3% cis isomer
• Empirical Formula (Hill Notation): C10H18O

DETAILS

MP Biomedicals - 05213839

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05213848

MP Biomedicals Rare Chemical collection