Grundinformationen
- Standard-SMILES
C=CCS- InChIKey
ULIKDJVNUXNQHS-UHFFFAOYSA-N- Summenformel
- C3H6S
- Durchschnittliche Molmasse
- 74,15 g/mol
- Monoisotopische Masse
- 74,01902119
Überblick
2-Propene-1-thiol is an alkanethiol.
Namen und Bezeichner
- Bevorzugter Name
- Allyl Mercaptan
- IUPAC
- prop-2-ene-1-thiol
- Lokaler Name
- Prop-2-en-1-thiol
- Englischer Name
- Allyl mercaptan
- Summenformel
- C3H6S
- Molmasse
- 74.14
Namen und Synonyme
ALLYL MERCAPTAN2-Propene-1-thiolprop-2-ene-1-thiolAllylthiolAllyl sulfhydrateallyl thioalcoholFEMA No. 20353-MercaptopropeneUNII-1X587IBY091X587IBY09NSC 6744NSC-6744
Weitere Namen anzeigen
CH2=CHCH2SH2-PROPEN-1-THIOLpropenemercaptan
EINECS 212-792-71-PROPENE-3-THIOLAI3-23286ALLYL MERCAPTAN [FHFI]DTXSID2061226FEMA 2035ULIKDJVNUXNQHS-UHFFFAOYSA-NSC6744
Datenbank-Bezeichner
- CAS
870-23-5- PubChem CID
- 13367
- DTXSID
DTXSID2061226- ChEMBL
CHEMBL3222024- ChEBI
CHEBI:89888- UNII
- 1X587IBY09
- EC Number
- 212-792-7
- Nikkaji
- J1.740J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 4
- Formalladung
- 0
- Komplexität
- 17,2
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Schmelzpunkt
- 175 · 175-176 °C(Solv: benzene (71-43-2))
- Siedepunkt
- 67 · 67-68 °C (lit.)
- Dichte
- 0.898 g/mL · 0.898 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.4765(lit.)
- FEMA
- 2035 · 2035 | ALLYL MERCAPTAN
- Flammpunkt
- 18 °C · 18 °C
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- Not miscible or difficult to mix.
- Aggregatzustand
- Liquid
- pka
- 9.83 · 9.83±0.10(Predicted)
- Farbe
- Clear colorless to light yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. alliaceous sulfurous garlic onion roasted
- Geruchsart
- sulfurous
- Biologische Quelle
- synthetic
- 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)
- Stabilität
- 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 Datenbank
- 870 · 870-23-5(CAS DataBase Reference)
- NIST chemische Informationen
- Allyl mercaptan(870-23-5)
- EPA chemische Informationen
- 2 · 2-Propene-1-thiol (870-23-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Sicherheitsdaten
- F
- 10-13-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1228 3/PG 2
- hs_code
- 29309090
- risk_code
- 11
- hazard_code
- F
- safety_code
- 16-33-9
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
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
Anwendungen
OccurrenceReported found in onion, garlic and caucas (Allium victoralis L.).
VerwendenAllyl 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.
Darstellung
synthetischeProduced from Ally] bromide and Potassium hydrosulfide.
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