methyl 2-butoxybenzoate

• ChemBase ID: 295457
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CCCCOc1ccccc1C(=O)OC
• Canonical SMILES: CCCCOc1ccccc1C(=O)OC
• InChI: InChI=1S/C12H16O3/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h5-8H,3-4,9H2,1-2H3
• InChIKey: BUKSCRKGJVCWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-butoxybenzoate
• IUPAC Traditional name: methyl 2-butoxybenzoate
• Synonyms: 4-n-Butoxybenzoic acid methyl ester; Methyl 4-n-butoxybenzoate; 4-正丁氧苯甲酸甲酯

Database IDs

• CAS Number: 4906-25-6
• MDL Number: MFCD00070801
• Beilstein Number: 2099767
• PubChem SID: 180680988
• PubChem CID: 221657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1429505
• LogD (pH = 7.4): 3.1429505
• Log P: 3.1429505
• Molar Refractivity: 58.4201 cm^3
• Polarizability: 22.790274 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-190°C/30mm
• Refractive Index: 1.5170

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%