Allyl methyl sulfide
Basic information
- CAS
10152-76-8- Standard SMILES
C=CCSC- InChIKey
NVLPQIPTCCLBEU-UHFFFAOYSA-N- Molecular formula
- C4H8S
- Average molar mass
- 88.17 g/mol
- Monoisotopic mass
- 88.03467143
Overview
3-(Methylthio)-1-propene is an organic sulfide.
Names & identifiers
- Preferred name
- Allyl methyl sulfide
- IUPAC
- 3-methylsulfanylprop-1-ene
- English name
- Allyl methyl sulfide
- Molecular formula
- C4H8S
- Molecular weight
- 88.17
Names & synonyms
Allyl methyl sulfide10152-76-81-Propene, 3-(methylthio)-3-methylsulfanylprop-1-ene3-methylthio-1-propeneAllyl methyl sulphideallylmethylsulfideV7QI1R316CDTXSID9064976RefChem:110879DTXCID6032643233-422-0
Show more names
CH3SCH2CH=CH2Ally methyl sulfideMethylallyl sulphide3-METHYLTHIO-PROPENEAllyl methyl thioether3-(methylthio)-1-propen
Methyl allyl sulfideSulfide, allyl methyl3-(methylthio)-1-propeneallyl(methyl)sulfane3-(methylsulfanyl)prop-1-ene3-(Methylthio)propeneMethyl 2-propenyl sulfide3-(Methylsulfanyl)-1-propene
Database identifiers
- CAS
10152-76-8- PubChem CID
- 66282
- DTXSID
DTXSID9064976- ChEBI
CHEBI:89856- UNII
- V7QI1R316C
- EC Number
- 233-422-0
- Nikkaji
- J35.931I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 24.8
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Flavoring AgentsEU Flavoring substances
Boiling Point92.00 to 93.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 91 · 91-93 °C (lit.)
- Density
- 0.803 g/mL · 0.803 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4714(lit.)
- FLAVIS Number
- 12.096 · 12.096 | Allyl methyl sulfide
- Flash point
- 65 °F · 65 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Methanol (Slightly)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 0.88 · 0.88
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
H317 (95.9%): 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 1423 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1-Propene, 3-(methylthio)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Propene, 3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (95.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UD1015000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29309090
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F
- safety_code
- 16-29-33-15
- hazard_class
- 3
- Storage Class
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing Information1-Propene, 3-(methylthio)-: ACTIVE
Applications
UsesAllyl Methyl Sulfide is a metabolite of Allicin (A543500)
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-(Methylthio)-1-propene is an organic sulfide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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