Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester
Basic information
- CAS
34322-06-0- Standard SMILES
CC(C)CC(=O)SC(C)C- InChIKey
KMXYCSRBFGUVHW-UHFFFAOYSA-N- Molecular formula
- C8H16OS
- Average molar mass
- 160.28 g/mol
- Monoisotopic mass
- 160.0921863
Overview
See also: Butyric acid, 3-methylthio-, S-isopropyl ester (annotation moved to).
Names & identifiers
- Preferred name
- Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester
- IUPAC
- S-propan-2-yl 3-methylbutanethioate
- English name
- 2-PROPYL 3-METHYLBUTANETHIOATE
- Molecular formula
- C8H16OS
- Molecular weight
- 160.28
Names & synonyms
S-Isopropyl 3-methylbutanethioateS-Isopropyl 3-methylthiobutyrateButanethioic acid, 3-methyl-, S-(1-methylethyl) esterEINECS 251-936-35M3JN5QUG5DTXSID6067832RefChem:122071DTXCID6038823251-936-334322-06-0S-propan-2-yl 3-methylbutanethioate3-Methylthiobutyric acid, S-isopropyl ester
Show more names
2-PROPYL THIOISOVALERATES-2-PROPYL THIOSOVALERATEISOPROPYL THIOISOVALERATE2-PROPYL 3-METHYLTHIOBUTYRATE2-PROPYL 3-METHYLBUTANETHIOATEISOPROPYL 3-METHYLTHIOBUTYRATEISOPROPYL 3-METHYLBUTANETHIOATES-2-PROPYL 3-METHYLBUTANETHIOATE
S-1-Methylethyl 3-methylbutanethioate3-Methyl-Butanethioic Acid S-(1-Methylethyl) EsterUNII-5M3JN5QUG5SCHEMBL15796358KMXYCSRBFGUVHW-UHFFFAOYSA-NAKOS006288006S-(Propan-2-yl) 3-methylbutanethioateDB-344076
Database identifiers
- CAS
34322-06-0- PubChem CID
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
FragrancesFragrance Ingredient (S-Isopropyl 3-methylthiobutyrate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 196.5 · 196.5±9.0 °C(Predicted)
- Density
- 0.929 · 0.929±0.06 g/cm3(Predicted)
- Odor
- 0.01 % · at 0.01 % in dipropylene glycol. green galbanum sulfurous
- Odor Type
- green
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.095 · 3.095 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 M3JN5QUG5 · 5M3JN5QUG5
- EPA Substance Registry System
- 3 · Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester (34322-06-0)
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- Hazard statements
- H226-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationButanethioic acid, 3-methyl-, S-(1-methylethyl) ester: ACTIVE
Suppliers
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Related reactions
0 records
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Compound notes
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