methyl 5-(acetyloxy)-2-methylpentanoate

• ChemBase ID: 295567
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(CCCOC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C(CCCOC(=O)C)C
• InChI: InChI=1S/C9H16O4/c1-7(9(11)12-3)5-4-6-13-8(2)10/h7H,4-6H2,1-3H3
• InChIKey: YVZDOMHMRWYMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(acetyloxy)-2-methylpentanoate
• IUPAC Traditional name: methyl 5-(acetyloxy)-2-methylpentanoate
• Synonyms: 2-Methyladipic acid dimethyl ester; Dimethyl 2-methylhexanedioate; Dimethyl 2-methyladipate; 2-甲基己二酸二甲酯

Database IDs

• CAS Number: 19780-94-0
• MDL Number: MFCD00025877
• PubChem SID: 180681098
• PubChem CID: 12721351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0596546
• LogD (pH = 7.4): 1.0596546
• Log P: 1.0596546
• Molar Refractivity: 46.8964 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4290

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%