Allyl Mercaptan
Basic information
- CAS
870-23-5- Standard SMILES
C=CCS- InChIKey
ULIKDJVNUXNQHS-UHFFFAOYSA-N- Molecular formula
- C3H6S
- Average molar mass
- 74.15 g/mol
- Monoisotopic mass
- 74.01902119
Overview
2-Propene-1-thiol is an alkanethiol.
Names & identifiers
- Preferred name
- Allyl Mercaptan
- IUPAC
- prop-2-ene-1-thiol
- English name
- Allyl mercaptan
- Molecular formula
- C3H6S
- Molecular weight
- 74.14
Names & synonyms
ALLYL MERCAPTAN2-Propene-1-thiolprop-2-ene-1-thiolAllylthiolAllyl sulfhydrateallyl thioalcoholFEMA No. 20353-MercaptopropeneUNII-1X587IBY091X587IBY09NSC 6744NSC-6744
Show more names
CH2=CHCH2SH2-PROPEN-1-THIOLpropenemercaptan
EINECS 212-792-71-PROPENE-3-THIOLAI3-23286ALLYL MERCAPTAN [FHFI]DTXSID2061226FEMA 2035ULIKDJVNUXNQHS-UHFFFAOYSA-NSC6744
Database identifiers
- CAS
870-23-5- PubChem CID
- 13367
- DTXSID
DTXSID2061226- ChEMBL
CHEMBL3222024- ChEBI
CHEBI:89888- UNII
- 1X587IBY09
- EC Number
- 212-792-7
- Nikkaji
- J1.740J
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 4
- Formal charge
- 0
- Complexity
- 17.2
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesMolecular structure
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.888-0.930
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; miscible in alcohol, oil, and ethyl ether
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
65.00 to 67.00 °C. @ 760.00 mm Hg
66-68 °C
Vapor Pressure524.0 [mmHg]
Refractive Index1.470-1.491
Physical Description
Clear light brown liquid with a stench; [Sigma-Aldrich MSDS]
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
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1449 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Propene-1-thiol
Regulation (EC) No 1831/2003 (amended)
2-Propene-1-thiol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- F
- 10-13-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1228 3/PG 2
- hs_code
- 29309090
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Propene-1-thiol: ACTIVE
Applications
OccurrenceReported found in onion, garlic and caucas (Allium victoralis L.).
UsesAllyl mercaptan is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
UsesAllyl Mercaptan is a synthetic flavoring agent that is a stable, color- less liquid of garlic-like odor. it should be stored in glass or tin con- tainers. it is used in artificial garlic flavors for application in condiments at 3 ppm, and in baked goods at 2 ppm. it is also termed 2 propylene-1 thiol.
Preparation methods
PreparationProduced from Ally] bromide and Potassium hydrosulfide.
Upstream & downstream products
Upstream raw materials
Related reactions
88 records
Compound notes
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