2-(butoxycarbonyl)benzoic acid

• ChemBase ID: 154495
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCCCOC(=O)c1ccccc1C(=O)O
• Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
• InChIKey: YZBOVSFWWNVKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butoxycarbonyl)benzoic acid
• IUPAC Traditional name: monobutyl phthalate
• Synonyms: MBP; Phthalic acid butyl ester; mono-n-Butyl phthalate; mono-Butyl phthalate; 1,2-Benzenedicarboxylic Acid 1-Butyl Ester; Butyl Hydrogen Phthalate; MnBP; NSC 8479; Monobutyl Phthalate

Database IDs

• CAS Number: 131-70-4
• EC Number: 205-036-2
• MDL Number: MFCD00043498
• Beilstein Number: 2051402
• PubChem SID: 162248634
• PubChem CID: 8575

CALCULATED PROPERTIES

• Acid pKa: 3.0847273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5734326
• LogD (pH = 7.4): -0.5054223
• Log P: 2.9582047
• Molar Refractivity: 59.2131 cm^3
• Polarizability: 22.627897 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 72-74°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: TI2475000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-62
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97.0-103.0% (T)
• Empirical Formula (Hill Notation): C12H14O4

DETAILS

Toronto Research Chemicals - M525100

Di-n-Butylphthalate (DBP) metabolite.

REFERENCES

• Shen, O., et al.: Toxicol. Lett., 191, 9 (2009)
• Aylward, L., et al.: Reg. Toxicol. Pharmacol., 55, 259 (2009)
• Beydon, D., et al.: Toxicol. in Vitro, 24, 71 (2009)