2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde

• ChemBase ID: 109901
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(CCOCC=O)CCC=C(C)C
• Canonical SMILES: O=CCOCCC(CCC=C(C)C)C
• InChI: InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3
• InChIKey: LMETVDMCIJNNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde
• IUPAC Traditional name: 2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde
• Synonyms: CITRONELLYLOXYACETALDEHYDE

Database IDs

• CAS Number: 7492-67-3
• EC Number: 231-324-2
• PubChem SID: 162095529
• PubChem CID: 61401

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.7145488
• LogD (pH = 7.4): 2.7145488
• Log P: 2.7145488
• Molar Refractivity: 60.3965 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.7422
• H Acceptors: 2

PROPERTIES

Safety Information

• RTECS: AB2825850

DETAILS

MP Biomedicals - 05212947

MP Biomedicals Rare Chemical collection