3-methylbutyl 3-(methylsulfanyl)propanoate

• ChemBase ID: 295807
• Molecular Formular: C9H18O2S
• Molecular Mass: 190.30302
• Monoisotopic Mass: 190.10275082
• SMILES: CC(C)CCOC(=O)CCSC
• Canonical SMILES: CSCCC(=O)OCCC(C)C
• InChI: InChI=1S/C9H18O2S/c1-8(2)4-6-11-9(10)5-7-12-3/h8H,4-7H2,1-3H3
• InChIKey: UUBYGRBYGZQQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 3-(methylsulfanyl)propanoate
• IUPAC Traditional name: 3-methylbutyl 3-(methylsulfanyl)propanoate
• Synonyms: Isoamyl 3-(methylthio)propionate; 3-Methylbutyl 3-(methylthio)propionate; Isopentyl 3-(methylthio)propionate; 3-甲硫基基丙酸异戊酯

Database IDs

• CAS Number: 93762-35-7
• EC Number: 297-748-5
• MDL Number: MFCD00053101
• Beilstein Number: 7914388
• PubChem SID: 180681338
• PubChem CID: 7015338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5916097
• LogD (pH = 7.4): 2.5916097
• Log P: 2.5916097
• Molar Refractivity: 52.9162 cm^3
• Polarizability: 21.131348 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222°C
• Flash Point: 115°C(239°F)
• Density: 0.976
• Refractive Index: 1.4585

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%