3-(Methylthio)-1-hexanol
Basic information
- CAS
51755-66-9- Standard SMILES
CCCC(CCO)SC- InChIKey
JSASXSHMJYRPCM-UHFFFAOYSA-N- Molecular formula
- C7H16OS
- Average molar mass
- 148.27 g/mol
- Monoisotopic mass
- 148.0921863
Overview
3-(methylthio)-1-hexanol has been reported in Passiflora edulis with data available.
Names & identifiers
- Preferred name
- 3-(Methylthio)-1-hexanol
- IUPAC
- 3-methylsulfanylhexan-1-ol
- English name
- 3-(Methylthio)-1-hexanol
- Molecular formula
- C7H16OS
- Molecular weight
- 148.27
Names & synonyms
3-(Methylthio)-1-hexanol51755-66-93-(Methylthio)hexan-1-ol3-methylsulfanylhexan-1-ol1-Hexanol, 3-(methylthio)-3-(Methylmercapto)-1-hexanolFEMA No. 3438CFU4A74TQT3-methylthio-1-hexanol3-(methyl thio) hexanolEINECS 257-380-8AI3-37114
Show more names
FEMA 3438UNII:CFU4A74TQT3-(methylthio)-1-hexano3-(METHYLMERCAPTO)HEXANOL3-METHYLMERCAPTO-1-HEXANOL
3-METHYLTHIO-1-HEXANOL [FHFI]RefChem:495589(+-)-3-(METHYLTHIO)-1-HEXANOL3-(METHYLTHIO)-1-HEXANOL, (+-)3-(METHYLTHIO)-1-HEXANOL, (+-)-257-380-83-(Methylthio)hexanolUNII-CFU4A74TQT
Database identifiers
- CAS
51755-66-9、90180-89-5- PubChem CID
- 65413
- DTXSID
DTXSID10866215- UNII
- CFU4A74TQT
- EC Number
- 257-380-8
- Nikkaji
- J261.169D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 56.9
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-(Methylthio)-1-hexanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.964-0.974 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
(in ethanol)
Boiling Point140-145 °C; 130 °C (30 mm Hg); 61-62 °C (10 mm Hg)
Refractive Index1.474-1.489
Physical Descriptioncolourless liquid with sulfurous onion, garlic green vegetable odour
Physicochemical properties
- Boiling point
- 61 · 61-62 °C10 mm Hg(lit.)
- Density
- 0.966 g/mL · 0.966 g/mL at 25 °C(lit.)
- FEMA
- 3438 · 3438 | 3-(METHYLTHIO)-1-HEXANOL
- refractive index
- 20 · n20/D 1.4759(lit.)
- FLAVIS Number
- 12.063 · 12.063 | 3-(Methylthio)hexan-1-ol
- Flash point
- 226 °F · 226 °F
- pka
- 14.9 · 14.90±0.10(Predicted)
- Odor
- 0.1 % · at 0.10 % in propylene glycol. sulfurous metallic green leafy vegetable
- Odor Type
- sulfurous
- biological source
- synthetic
- JECFA Number
- 463 · 463
- Major Application
- flavors and fragrances
- InChI
- InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
- InChIKey
- JSASXSHMJYRPCM-UHFFFAOYSA-N
- SMILES
- C(O)CC(SC)CCC
- LogP
- 1.81 · 1.81
- CAS DataBase Reference
- 51755 · 51755-66-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-(METHYLTHIO)-1-HEXANOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 A74TQT · CFU4A74TQT
- NIST Chemistry Reference
- 3 · 3-Methylthio-1-hexanol(51755-66-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 3 · 3
- HazardClass
- 9 · 9
- HS Code
- 29309099 · 29309099
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 STOT · Eye Irrit. 2STOT SE 3
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
This chemical does not meet GHS hazard criteria for 1.8% (27 of 1475) of reports.
Warning
H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1475 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Hexanol, 3-(methylthio)-
Regulation (EC) No 1831/2003 (amended)
1-Hexanol, 3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Hexanol, 3-(methylthio)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3334
- hs_code
- 29309099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- 9
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H319-H335
- Hazard Classifications
- Eye Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Description3-(Methylthio)-l-hexanol has a green, vegetable odor.
OccurrenceReported found in passion fruit and jackfrui
Uses3-(Methylthio)-1-hexanol may be used in chemical synthesis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…