Basic information
- CAS
33281-91-3- Standard SMILES
CC1CCC(C(C)(C)S)C(=O)C1- InChIKey
RVOKNSFEAOYULQ-UHFFFAOYSA-N- Molecular formula
- C10H18OS
- Average molar mass
- 186.32 g/mol
- Monoisotopic mass
- 186.10783637
Overview
8-Mercapto-p-menthan-3-one is a p-menthane monoterpenoid.
Names & identifiers
- Preferred name
- p-Mentha-8-thiol-3-one
- IUPAC
- 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
- English name
- p-Mentha-8-thiol-3-one
- Molecular formula
- C10H18OS
- Molecular weight
- 186.31
Names & synonyms
p-Mentha-8-thiol-3-one38462-22-58-Mercapto-p-menthan-3-onebuchu mercaptan8-Mercapto-p-menthane-3-one5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one2-(1-Mercapto-1-methylethyl)-5-methylcyclohexanoneCyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-FEMA No. 3177DTXSID2047195p-Mentha-8-thiol-3-one (natural)MANGONE
Show more names
THIOMENTHONEFEMA 31778-MERCAPTOMENTHONERIBES MERCAPTAN8- thiol8-mercaptomethone
2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-oneEINECS 253-953-19BM9FFW27EDTXCID0027195RefChem:8581068-Mercapato-p-menthane-3-oneP-MENTHA-8-THIOL-3-ONE [FHFI](+-)-P-MENTHA-8-THIOL-3-ONE
Database identifiers
- CAS
33281-91-3、33284-96-7、35117-85-2、38462-22-5- PubChem CID
- 61982
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
FragrancesFragrance Ingredient (p-Mentha-8-thiol-3-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.995-1.010
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water soluble in alcohol
(in ethanol)
Boiling Point
56.00 to 62.00 °C. @ 0.10 mm Hg
120 °C (10 mm Hg)
Refractive Index1.492-1.509
Physical Descriptioncolourless to yellow brown liquid
Physicochemical properties
- Boiling point
- 56 °C0.1 · 56 °C0.1 mm Hg(lit.)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.6% (40 of 1550) of reports.
Warning
H317 (94.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1550 reports by companies from 10 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-
Regulation (EC) No 1831/2003 (amended)
Cyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (94.5%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29309090
- risk_code
- 22-50
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,N
- safety_code
- 60-61
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H317
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Household ProductsInformation on 2 consumer products that contain Mercaptoisopropyl-5-Methylcyclohexanone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationCyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-: ACTIVE
Applications
DescriptionP-Menthα-8-thiol-3-one has a black-currant flavor. May be prepared by reaction of pulegone or isopulegone with hydrogen sulfide excess and ethanolic potassium hydroxide.
OccurrenceReported found in buchu oil.
Usesp-Mentha-8-thiol-3-one is a flavour in food.
Preparation methods
PreparationBy reaction of pulegone or isopulegone with hydrogen sulfide excess and ethanolic potassium hydroxide.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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