3-methylbutyl 2-phenylacetate

• ChemBase ID: 108725
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CC(C)CCOC(=O)Cc1ccccc1
• Canonical SMILES: CC(CCOC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
• InChIKey: QWBQBUWZZBUFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-phenylacetate
• IUPAC Traditional name: 3-methylbutyl 2-phenylacetate
• Synonyms: ISOAMYL PHENYLACETATE; Isopentyl 2-phenylacetate

Database IDs

• CAS Number: 102-19-2
• EC Number: 203-012-6
• MDL Number: MFCD00026517
• PubChem SID: 162095647
• PubChem CID: 7600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3678062
• LogD (pH = 7.4): 3.3678062
• Log P: 3.3678062
• Molar Refractivity: 60.5569 cm^3
• Polarizability: 23.986559 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AJ2945000

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05208514

MP Biomedicals Rare Chemical collection