Basic information
- Standard SMILES
CC(C)S- InChIKey
KJRCEJOSASVSRA-UHFFFAOYSA-N- Molecular formula
- C3H8S
- Average molar mass
- 76.16 g/mol
- Monoisotopic mass
- 76.03467143
Names & identifiers
- Preferred name
- 2-Propanethiol
- IUPAC
- propane-2-thiol
- English name
- 2-Propanethiol
- Molecular formula
- C3H8S
- Molecular weight
- 76.16
Names & synonyms
2-PropanethiolPropane-2-thiolISOPROPYL MERCAPTAN2-PropylthiolPropanethiol-(2)iso-C3H7SHHSDB 625DTXSID10254812mercaptopropaneUNII-E52LR62ETCEINECS 200-861-4E52LR62ETC
Show more names
FEMA 38972-MercaptopropaneIsopropanethiol2-PROPYLMERCAPTANIPM(TM)PROPANTHIOL-2Isopropylthiol
AI3-22988NSC-87537CHEBI:8474DTXCID105481FEMA NO. 3897EC 200-861-4ISOPROPYL MERCAPTAN [HSDB]2propanethiol
Database identifiers
- CAS
75-33-2- PubChem CID
- 6364
- DTXSID
DTXSID1025481- ChEMBL
CHEMBL1897156- ChEBI
CHEBI:8474- UNII
- E52LR62ETC
- EC Number
- 200-861-4
- Nikkaji
- J2.390F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 4
- Formal charge
- 0
- Complexity
- 10
Physicochemical properties
- Melting point
- 131 °C · −131 °C(lit.)
- Boiling point
- 57 · 57-60 °C(lit.)
- Density
- 0.82 g/mL · 0.82 g/mL at 25 °C(lit.)
- vapor density
- 2.6 · 2.6 (vs air)
- vapor pressure
- 455 mm · 455 mm Hg ( 37.8 °C)
- refractive index
- 20 · n20/D 1.426(lit.)
- FEMA
- 3897 · 3897 | 2-PROPANETHIOL
- FLAVIS Number
- 12.197 · 12.197 | Propane-2-thiol
- Flash point
- 30 °F · <−30 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- pka
- 1 · pK1:10.86 (25°C,μ=0.1)
- color
- Colorless
- Odor
- Powerful skunk.
- Odor Threshold
- 0.000006 ppm · 0.000006ppm
- Odor Type
- alliaceous
- biological source
- synthetic
- Water Solubility
- Slightly soluble in water
- Specific Heat Capacity
- 1.91 J/ · Cp(liquid): 1.91 J/(g·K), at 25℃
- Sensitive
- Air Sensitive
- JECFA Number
- 510 · 510
- BRN
- 605260 · 605260
- Henry's Law Constant
- 1.3 · 1.3×10-3 mol/(m3Pa) at 25℃, Brockbank (2013)
- Stability
- Stable. Highly flammable - note low flashpoint. May form explosive mixtures with air.
- InChI
- 1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
- InChIKey
- KJRCEJOSASVSRA-UHFFFAOYSA-N
- SMILES
- CC(C)S
- LogP
- 1.6 · 1.60
- Substances Added to Food (formerly EAFUS)
- 2 · 2-PROPANETHIOL
- CAS DataBase Reference
- 75 · 75-33-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 52 LR62ETC · E52LR62ETC
- NIST Chemistry Reference
- 2 · 2-Propanethiol(75-33-2)
- EPA Substance Registry System
- Isopropyl mercaptan (75-33-2)
- UNSPSC Code
- 12352105 · 12352105
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315+H320-H317-H336-H410-H225
- Precautionary statements
- 501 · P501-P261-P273-P272-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P304+P340+P312-P403+P233-P403+P235-P405
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-36/37/38-36/38
- Safety Statements
- 16 · 16-26-9-37/39-33
- RIDADR
- 2402 · UN 2402 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 7302000 · TZ7302000
- F
- 13 · 13
- TSCA
- TSCA listed
- HS Code
- 2930 · 2930 90 98
- HazardClass
- 3 · 3
- PackingGroup
- II
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Flam. Liq. 2Skin Sens. 1
- Hazardous Substances Data
- 75 · 75-33-2(Hazardous Substances Data)
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 2000 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
Safety data
- F
- 13
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TZ7302000
- ridadr
- UN 2402 3/PG 2
- hs_code
- 2930 90 98
- Toxicity
- LD50 orally in Rabbit: > 2000 mg/kg
- risk_code
- 11-36/37/38-36/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- F,Xi
- safety_code
- 16-26-9-37/39-33
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H315+H320-H317-H336-H410-H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Flam. Liq. 2Skin Sens. 1
- Precautionary statements
- P501-P261-P273-P272-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P304+P340+P312-P403+P233-P403+P235-P405
- Hazardous Substances Data
- 75-33-2(Hazardous Substances Data)
Chemistry & industry
Applications
Occurrence2-Propanethiol is a volatile sulfur compound that is reported to occur in irradiated beef.
Uses2-Propanethiol is used in preparation of polyol block copolymer. It is also used as standard for petroleum analysis; as intermediate; as natural gas odorant.
General DescriptionIsopropyl mercaptan is a white liquid with a strong skunk-like odor. (USCG, 1999)
Preparation methods
Preparation2-Propanethiol is synthesised by the reaction of sodium hydrosulfide and brominated isopropane.
Upstream & downstream products
Downstream products
Suppliers50 total
北京华美互利生物化工010-56205725 · [email protected]
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Additional notes
DefinitionChEBI: 2-Propanethiol is an alkanethiol that is propane substituted by a sulfanyl group at position 2.
Related reactions
205 records
Linked notes
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