Grundinformationen
- Standard-SMILES
CCCC(S)CCO- InChIKey
TYZFMFVWHZKYSE-UHFFFAOYSA-N- Summenformel
- C6H14OS
- Durchschnittliche Molmasse
- 134,24 g/mol
- Monoisotopische Masse
- 134,07653607
Überblick
3-mercaptohexanol is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.
Namen und Bezeichner
- Bevorzugter Name
- 3-Mercaptohexanol
- IUPAC
- 3-sulfanylhexan-1-ol
- Englischer Name
- 3-Mercapto-1-hexanol
- Summenformel
- C6H14OS
- Molmasse
- 134.24
Namen und Synonyme
3-mercapto-1-hexanol51755-83-03-Mercaptohexanol3-sulfanylhexan-1-ol1-Hexanol, 3-mercapto-U3TIX8Z92NFEMA NO. 3850CHEBI:77690DTXSID70866216FEMA NO. 3851, MERCAPTOHEXANOL-RefChem:94545DTXCID80814526
Weitere Namen anzeigen
FEMA 38503-THIOHEXANOL3-thioyl-1-hexylol
440-730-0610-721-83-mercaptohexan-1-ol3-Thiohexan-1-ol3-Sulphanylhexan-1-olMFCD007925153-Sulfanyl-1-hexanolUNII-U3TIX8Z92N
Datenbank-Bezeichner
- CAS
51755-83-0- PubChem CID
- 521348
- DTXSID
DTXSID70866216- ChEBI
CHEBI:77690- UNII
- U3TIX8Z92N
- EC Number
- 440-730-0、610-721-8、922-990-1
- Nikkaji
- J937.257A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 21,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 47,8
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
FragrancesFragrance Ingredient (3-Mercaptohexanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.980
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in ethanol and heptane
(in ethanol)
Boiling Point
198.00 °C. @ 760.00 mm Hg
198 °C
Refractive Index1.479-1.489
Physical Descriptionclear liquid
Physikochemische Eigenschaften
- Siedepunkt
- 250 °C · 250 °C
- Dichte
- 0.97 · 0.97
- Brechungsindex
- 1.479 · 1.479-1.481
- FEMA
- 3850 · 3850 | 3-MERCAPTOHEXANOL
- Flammpunkt
- 100 °C · 100°C
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform, DMSO, Methanol, Water
- pka
- 10.49 · 10.49±0.10(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless
- Geruch (Odor)
- 0.1 % · at 0.10 % in dipropylene glycol. sulfurous fruity tropical
- Geruchsart
- sulfurous
- Wasserlöslichkeit
- Insoluble
- JECFA Number
- 545 · 545
- BRN
- 1846873 · 1846873
- InChI
- 1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
- InChIKey
- TYZFMFVWHZKYSE-UHFFFAOYSA-N
- SMILES
- CCCC(S)CCO
- LogP
- 1.64 · 1.64
- CAS Datenbank
- 51755 · 51755-83-0(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Mercaptohexanol(51755-83-0)
- EPA chemische Informationen
- 1 · 1-Hexanol, 3-mercapto- (51755-83-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 7% (100 of 1425) of reports.
Warning
H315 (92.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1425 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 1.4% (1 of 71) of reports.
Gefahrenhinweise
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3164
Status: Active Update: 28-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19298
Hazard Classes and Categories
Acute Tox. 4 (53.5%)
Acute Tox. 4 (100%)
Skin Irrit. 2 (92.1%)
Sicherheitsdaten
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 29420000
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 37/39-26-39-37-24/25
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Hexanol, 3-mercapto-: ACTIVE
Anwendungen
Verwenden3-mercapto-1-hexanol (3MH) are compounds potentially responsible for the development of blackcurrant aroma in red wine. 3-mercapto-1-hexanol was the most important odorant of Grenache rosé wine was with a deep impact on the wine fruity and citric notes. 3-Mercaptohexanol is an thiol compound found in various grape juices.
Anbieter50 Anbieter
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Ergänzende Hinweise
DefinitionChEBI: An alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively.
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