3-Mercapto-beta,4-dimethylcyclohexaneethanethiol
Basic information
- CAS
4802-20-4- Standard SMILES
CC1CCC(C(C)CS)CC1S- InChIKey
SUNXFMPZAFGPFW-UHFFFAOYSA-N- Molecular formula
- C10H20S2
- Average molar mass
- 204.4 g/mol
- Monoisotopic mass
- 204.10064299
Names & identifiers
- Preferred name
- 3-Mercapto-beta,4-dimethylcyclohexaneethanethiol
- IUPAC
- 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol
- English name
- Dipentene dimercaptan
- Molecular formula
- C10H20S2
- Molecular weight
- 204.4
Names & synonyms
DipentenedimercaptanLimonene dimercaptan4802-20-4p-Menthane-2,9-dithiolDTXSID20255016VT7ZT00C52,9-DIMERCAPTO-P-MENTHANENSC-48040NSC-80673DTXCID905501Cyclohexaneethanethiol, 3-mercapto-beta,4-dimethyl-RefChem:580556
Show more names
2,9-P-MENTHANEDITHIOLb,4-Dimethyl-3-mercaptocyclohexanethylthiol4802-20-4 C10H20S2 DIPENTENE DIMERCAPTANβ,4-dimethyl-3-mercaptocyclohexaneethylthiol3-Mercapto-β,4-dimethylcyclohexaneethanethiol3-Mercapto-β,4-dimethylcyclohexaneethanethiol
3-Mercapto-beta,4-dimethylcyclohexaneethanethiol225-363-4Dipentene dimercaptan2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol2-(4-methyl-3-sulfanylcyclohexyl)propane-1-thiolCyclohexaneethanethiol, 3-mercapto-.beta.,4-dimethyl-2-(3-mercapto-4-methylcyclohexyl)propyl hydrosulfideCyclohexaneethanethiol,4-dimethyl-
Database identifiers
- CAS
4802-20-4- PubChem CID
- 20936
- DTXSID
DTXSID2025501- ChEMBL
CHEMBL3184994- UNII
- 6VT7ZT00C5
- EC Number
- 225-363-4
- Nikkaji
- J39.353C
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Cyclohexaneethanethiol, 3-mercapto-b,4-dimethyl-) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 121 · 121-125 °C(Press: 4 Torr)
- Density
- 1.0326 g/cm3 · 1.0326 g/cm3(Temp: 14 °C)
- pka
- 10.29 · 10.29±0.10(Predicted)
- LogP
- 4.554 · 4.554 (est)
- FDA UNII
- 6 VT7ZT00C5 · 6VT7ZT00C5
- EPA Substance Registry System
- -2 · p-Menthane-2,9-dithiol (4802-20-4)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
- 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.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 49.2% (89 of 181) of reports.
Warning
H302 (17.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 181 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Cyclohexaneethanethiol, 3-mercapto-.beta.,4-dimethyl-
Cyclohexaneethanethiol, 3-mercapto-.beta.,4-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (17.1%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexaneethanethiol, 3-mercapto-.beta.,4-dimethyl-: ACTIVE
Applications
General DescriptionPale yellow liquid.
Suppliers
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Related reactions
0 records
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Compound notes
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