Basic information
- 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]
colourless to pale yellow mobile liquid with onion-like, sweet, not pungent odour
Physicochemical properties
- Melting point
- 175 · 175-176 °C(Solv: benzene (71-43-2))
- Boiling point
- 67 · 67-68 °C (lit.)
- Density
- 0.898 g/mL · 0.898 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4765(lit.)
- FEMA
- 2035 · 2035 | ALLYL MERCAPTAN
- FLAVIS Number
- 12.004 · 12.004 | Allylthiol
- Flash point
- 18 °C · 18 °C
- storage temp.
- -20 °C · -20°C
- solubility
- Not miscible or difficult to mix.
- form
- Liquid
- pka
- 9.83 · 9.83±0.10(Predicted)
- color
- Clear colorless to light yellow
- Odor
- 0.1 % · at 0.10 % in propylene glycol. alliaceous sulfurous garlic onion roasted
- Odor Type
- sulfurous
- biological source
- synthetic
- Sensitive
- Air Sensitive
- JECFA Number
- 521 · 521
- BRN
- 1697523 · 1697523
- Henry's Law Constant
- 1.2 · 1.2×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- Stability
- Stable, but highly flammable. Incompatible with strong bases, strong oxidizing agents, reactive metals.
- Major Application
- flavors and fragrances
- InChI
- 1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
- InChIKey
- ULIKDJVNUXNQHS-UHFFFAOYSA-N
- SMILES
- SCC=C
- LogP
- 1.51 · 1.51
- CAS DataBase Reference
- 870 · 870-23-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ALLYL MERCAPTAN
- FDA UNII
- 1 X587IBY09 · 1X587IBY09
- NIST Chemistry Reference
- Allyl mercaptan(870-23-5)
- EPA Substance Registry System
- 2 · 2-Propene-1-thiol (870-23-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H336-H225
- Precautionary statements
- 501 · P501-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P403+P235-P405
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F
- Risk Statements
- 11 · 11
- Safety Statements
- 16 · 16-33-9
- RIDADR
- 1228 · UN 1228 3/PG 2
- WGK Germany
- 3 · 3
- F
- 10 · 10-13-23
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29309090 · 29309090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Not Permitted as Excepted Quantity
Safety & regulation
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
- hazard_code
- F
- safety_code
- 16-33-9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H302+H312+H332-H315-H319-H336-H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Not Permitted as Excepted Quantity
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Precautionary statements
- P501-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P403+P235-P405
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
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 2-Propene-1-thiol is an alkanethiol.
Related reactions
88 records
Linked notes
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