2-{[(7-methyloctyl)oxy]carbonyl}(2H4)benzoic acid

• ChemBase ID: 161215
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: c1ccc(c(c1)C(=O)OCCCCCCC(C)C)C(=O)O
• Canonical SMILES: CC(CCCCCCOC(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)
• InChIKey: RNCMBSSLYOAVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-methyloctyl)oxy]carbonyl}(^2H₄)benzoic acid
• IUPAC Traditional name: 2-{[(7-methyloctyl)oxy]carbonyl}(^2H₄)benzoic acid
• Synonyms: 1,2-Benzenedicarboxylic Acid Mono(7-methyloctyl) Ester-d4; 7-Methyl-1-Octanol Phthalate-d4; 1,2-Benzenedicarboxylic Acid 1-(7-Methyloctyl) Ester-d4

Database IDs

• PubChem SID: 162255350
• PubChem CID: 71313675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6387265
• LogD (pH = 7.4): 1.5598714
• Log P: 5.0234985
• Molar Refractivity: 82.1657 cm^3
• Polarizability: 31.832287 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.0847273

PROPERTIES

Physical Property

• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - B185502

An isotope labelled derivative of 1,2-Benzenedicarboxylic Acid 1-(7-Methyloctyl) Ester (B185500). Phthalate ester.