Basic information
- CAS
766-92-7- Standard SMILES
CSCc1ccccc1- InChIKey
OFQPKKGMNWASPN-UHFFFAOYSA-N- Molecular formula
- C8H10S
- Average molar mass
- 138.23 g/mol
- Monoisotopic mass
- 138.05032149
Overview
Benzyl methyl sulfide is a member of benzenes.
Names & identifiers
- Preferred name
- Benzyl methyl sulfide
- IUPAC
- methylsulfanylmethylbenzene
- English name
- BENZYL METHYL SULFIDE
- Molecular formula
- C8H10S
- Molecular weight
- 138.23
Names & synonyms
Benzyl methyl sulfide766-92-7Methyl benzyl sulfideBenzyl methyl sulphideSulfide, benzyl methyl1-Phenyl-2-thiapropane[(Methylsulfanyl)methyl]benzeneBenzene, [(methylthio)methyl]-alpha-(Methylthio)tolueneMethylthiomethylbenzene((METHYLTHIO)METHYL)BENZENEFEMA No. 3597
Show more names
FEMA 3597methylbenzylsulfideBenzyl metyl sulfideBenzyl methyl sulfane
Benzene, ((methylthio)methyl)-.alpha.-(Methylthio)tolueneNSC 75125EINECS 212-174-7BenzylmethylsulphideUNII-Y3900RBK51Y3900RBK51NSC-75125
Database identifiers
- CAS
766-92-7- PubChem CID
- 13016
- DTXSID
DTXSID1061106- ChEBI
CHEBI:192308- UNII
- Y3900RBK51
- EC Number
- 212-174-7
- Nikkaji
- J43.487F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 65
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.015-1.020
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in fats
(in ethanol)
Flash Point73 °C
Boiling Point
196.00 to 198.00 °C. @ 760.00 mm Hg
197 °C; 133 °C (4mm Hg); 87-88 °C (11mm Hg)
Melting Point-30 °C
Refractive Index1.563-1.573
Physical Description
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 < 0.1% (1 of 1375) of reports.
Warning
H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1375 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzene, [(methylthio)methyl]-
Regulation (EC) No 1831/2003 (amended)
Benzene, (methylthio)methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin, eye, and respiratory tract irritant; Target organ is CNS; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309090
- risk_code
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzene, [(methylthio)methyl]-: ACTIVE
Applications
OccurrenceReported found in cooked pork.
UsesBenzyl methyl sulfide USP reference standard, intended for use in specified quality tests and assays as specified in the USP compendia.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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