Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester
Basic information
- CAS
34322-08-2- Standard SMILES
CCC(C)SC(=O)C(C)CC- InChIKey
KCXURGIGYRBXJE-UHFFFAOYSA-N- Molecular formula
- C9H18OS
- Average molar mass
- 174.31 g/mol
- Monoisotopic mass
- 174.10783637
Overview
See also: Butyric acid, 2-methylthio-, S-sec-butyl ester (annotation moved to).
Names & identifiers
- Preferred name
- Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester
- IUPAC
- S-butan-2-yl 2-methylbutanethioate
- English name
- S-sec-butyl 2-methylthiobutyrate
- Molecular formula
- C9H18OS
- Molecular weight
- 174.3
Names & synonyms
Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester2-Methylthiobutyric acid, S-sec-butyl esterEINECS 251-937-9S-1-Methylpropyl 2-methylbutanethioateDTXSID00865712RefChem:571298DTXCID4081408734322-08-2S-sec-Butyl 2-methylthiobutyrateS-butan-2-yl 2-methylbutanethioateSCHEMBL1130267KCXURGIGYRBXJE-UHFFFAOYSA-N
Show more names
2-(Methyl)thiobutyric acid S-sec-butyl ester
S-sec-butyl 2-methyl thiobutyrateAKOS006328351S-(Butan-2-yl) 2-methylbutanethioateNS00060739
Database identifiers
- CAS
34322-08-2- PubChem CID
- 118147
- DTXSID
DTXSID00865712- EC Number
- 251-937-9
- Nikkaji
- J287.900J
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Boiling point
- 217.4 · 217.4±9.0 °C(Predicted)
- Density
- 0.922 · 0.922±0.06 g/cm3(Predicted)
- LogP
- 3.604 · 3.604 (est)
- EPA Substance Registry System
- 2 · Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester (34322-08-2)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanethioic acid, 2-methyl-, S-(1-methylpropyl) ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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