2-methylundecanal

• ChemBase ID: 110455
• Molecular Formular: C12H24O
• Molecular Mass: 184.31836
• Monoisotopic Mass: 184.18271539
• SMILES: CCCCCCCCCC(C)C=O
• Canonical SMILES: CCCCCCCCCC(C=O)C
• InChI: InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
• InChIKey: NFAVNWJJYQAGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylundecanal
• IUPAC Traditional name: 2-methylundecanal
• Synonyms: 2-METHYLUNDECYL ALDEHYDE; METHYL-n-NONYLACETALDEHYDE; 2-methylundecanal

Database IDs

• CAS Number: 110-41-8
• EC Number: 203-765-0
• PubChem SID: 162095897
• PubChem CID: 61031
• Chemspider ID: 54990
• Wikipedia Title: 2-Methylundecanal

CALCULATED PROPERTIES

• Acid pKa: 16.07506
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4181094
• LogD (pH = 7.4): 4.4181094
• Log P: 4.4181094
• Molar Refractivity: 57.7277 cm^3
• Polarizability: 22.924746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 170.85°C (444K)
• Flash Point: 93.4 °C
• Density: 830.3 mg cm^-3
• Refractive Index: 1.432

Safety Information

• RTECS: YQ1509000
• Risk Statements: R52, R53, R38

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05215099

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05216074

MP Biomedicals Rare Chemical collection