Basic information
- CAS
166022-17-9- Standard SMILES
CC(=O)SC(C)(C)[C@@H]1CC[C@@H](C)CC1=O- InChIKey
AMXPURQVAMENCC-PSASIEDQSA-N- Molecular formula
- C12H20O2S
- Average molar mass
- 228.35 g/mol
- Monoisotopic mass
- 228.11840105
Names & identifiers
- Preferred name
- Ethanethioic acid, S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ester
- IUPAC
- S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
- English name
- S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] (1Rtrans)ethanethioate
- Molecular formula
- C12H20O2S
- Molecular weight
- 228.35
Names & synonyms
57074-34-71HQV1B71REMenthone-8-thioacetate, (1R,4R)-8-Acetylthio-p-menthanone-3EINECS 260-546-2Ethanethioic acid, S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) esterS-(1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) (1Rtrans)ethanethioateS-[1-Methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] ethanethioateETHANETHIOIC ACID, S-(1-METHYL-1-(4-METHYL-2-OXOCYCLOHEXYL)ETHYL) ESTER, (1R-TRANS)-Ethanethioic acid, S-(1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ester, (1theta-trans)-Ethanethioic acid, S-[1-methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] esterS-(1-METHYL-1-((1R,4R)-4-METHYL-2-OXO-CYCLOHEXYL)ETHYL) ETHANETHIOATE
Show more names
S-menthone-8-thioacetatetrans-buchu mercaptan acetateCISANDTRANS-MENTHONE-8-THIOACETATE
S-(1-METHYL-1-((1R,4R)-4-METHYL-2-OXO-CYCLOHEXYL)ETHYL) ETHANETHIOATE, (1R-E)-S-(1-Methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ethanethioateS-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] (1Rtrans)ethanethioateEthanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester, (1R-trans)-RefChem:591838Ethanethioic acid, S-1-methyl-1-(1R,4R)-4-methyl-2-oxocyclohexylethyl esterMenthone-8-thioacetate, trans-UNII-B163AE9AB3
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 320.451 · 320.451±15.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.053 · 1.053±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Odor
- herbal
- JECFA Number
- 506 a,b · 506a,b
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.36 · 2.36
- FDA UNII
- 1 HQV1B71RE · 1HQV1B71RE
- EPA Substance Registry System
- 1 · Ethanethioic acid, S-[1-methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] ester (57074-34-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester, (1R-trans)-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Ethanethioic acid, S-1-methyl-1-(1R,4R)-4-methyl-2-oxocyclohexylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester, (1R-trans)-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanethioic acid, S-[1-methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] ester: INACTIVE
Applications
OccurrenceReported present in buchu leaf oil.
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
Chemical sources Association Inc—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…