3-methylbutyl 2-hydroxy-2-phenylacetate

• ChemBase ID: 110460
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: CC(C)CCOC(=O)C(O)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C(=O)OCCC(C)C
• InChI: InChI=1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
• InChIKey: KQQXUARABJGCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-hydroxy-2-phenylacetate
• IUPAC Traditional name: 3-methylbutyl 2-hydroxy-2-phenylacetate
• Synonyms: ISOAMYL MANDELATE; Isopentyl DL-mandelate; 异戊基 DL-扁桃酸酯; DL-扁桃酸异戊酯

Database IDs

• CAS Number: 5421-04-5; 95360-05-7
• MDL Number: MFCD00021858
• PubChem SID: 162095956; 24896833
• PubChem CID: 95396

CALCULATED PROPERTIES

• Acid pKa: 11.992308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6526477
• LogD (pH = 7.4): 2.6526368
• Log P: 2.6526477
• Molar Refractivity: 61.8951 cm^3
• Polarizability: 24.594795 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

DETAILS

MP Biomedicals - 05215121

MP Biomedicals Rare Chemical collection