methyl 3,3-dimethylbutanoate

• ChemBase ID: 112646
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: COC(=O)CC(C)(C)C
• Canonical SMILES: COC(=O)CC(C)(C)C
• InChI: InChI=1S/C7H14O2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3
• InChIKey: DXBOTVWRXLQVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-dimethylbutanoate
• IUPAC Traditional name: methyl 3,3-dimethylbutanoate
• Synonyms: METHYL-tert-BUTYL ACETATE; tert-Butylacetic acid methyl ester; Methyl 3,3-dimethylbutyrate; Methyl tert-butylacetate; 叔丁乙酸甲酯

Database IDs

• CAS Number: 10250-48-3
• EC Number: 233-590-5
• MDL Number: MFCD00043646
• Beilstein Number: 1747895
• PubChem SID: 162098308
• PubChem CID: 66298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6547191
• LogD (pH = 7.4): 1.6547191
• Log P: 1.6547191
• Molar Refractivity: 35.6644 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128°C
• Flash Point: 24°C(75°F)
• Refractive Index: 1.3995

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05225145

MP Biomedicals Rare Chemical collection