Basic information
- Standard SMILES
Cc1occc1S- InChIKey
RUYNUXHHUVUINQ-UHFFFAOYSA-N- Molecular formula
- C5H6OS
- Average molar mass
- 114.17 g/mol
- Monoisotopic mass
- 114.01393581
Overview
2-Methyl-3-furanthiol is a heteroarene.
Names & identifiers
- Preferred name
- 2-Methyl-3-furanthiol
- IUPAC
- 2-methylfuran-3-thiol
- English name
- 2-Methyl-3-furanthiol
- Molecular formula
- C5H6OS
- Molecular weight
- 114.17
Names & synonyms
2-Methyl-3-furanthiol28588-74-12-Methylfuran-3-thiol3-FURANTHIOL, 2-METHYL-2-Methyl-3-mercaptofuran2-Methyl-3-furylthiol2-Methyl-3-furylmercaptanFEMA No. 3188DTXSID5047118N21RW1N179DTXCID3027118RefChem:88081
Show more names
FEMA 31882-Methyl-3-Mercapofuranfish thiol2-methyl-3-furanthioMethyl-3-furanethiol
249-094-72-methyl-3-furanethiol3-Mercapto-2-methylfuran2-methyl-furan-3-thiol2-methyl-3-sulfanylfuranOxycyclothione 030MFCD000102802-Methyl, 3-furanethiol
Database identifiers
- CAS
28588-74-1- PubChem CID
- 34286
- DTXSID
DTXSID5047118- ChEMBL
CHEMBL3188696- ChEBI
CHEBI:167074- UNII
- N21RW1N179
- EC Number
- 249-094-7
- Nikkaji
- J75.521D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 14.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 65.1
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-Methyl-3-furanthiol) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.141-1.150
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water,soluble in organic solvents,oils
Miscible at room temperature (in ethanol)
Boiling Point
57.00 to 60.00 °C. @ 44.00 mm Hg
57-60 °C (44 mm Hg)
Refractive Index1.509-1.530
Physical DescriptionPale pink to pale orange liquid; aroma of roasted meat
Physicochemical properties
- Boiling point
- 57 · 57-60 °C/44 mmHg (lit.)
- Density
- 1.145 g/mL · 1.145 g/mL at 25 °C
- vapor density
- 1 · >1 (vs air)
- refractive index
- 20 · n20/D 1.518(lit.)
- FEMA
- 3188 · 3188 | 2-METHYL-3-FURANTHIOL
- FLAVIS Number
- 13.055 · 13.055 | 2-Methylfuran-3-thiol
- Flash point
- 98 °F · 98 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- soluble in Chloroform, Methanol
- pka
- 6.32 · 6.32±0.48(Predicted)
- form
- Liquid
- Specific Gravity
- 1.145 · 1.145
- color
- Clear to hazy light pink to light orange
- Odor
- roast beef aroma
- Odor Type
- sulfurous
- biological source
- synthetic
- JECFA Number
- 1060 · 1060
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
- InChIKey
- RUYNUXHHUVUINQ-UHFFFAOYSA-N
- SMILES
- Cc1occc1S
- LogP
- 2.14 · 2.14
- CAS DataBase Reference
- 28588 · 28588-74-1(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-METHYL-3-FURANTHIOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 21 RW1N179 · N21RW1N179
- NIST Chemistry Reference
- 2 · 2-Methyl-3-furanthiol(28588-74-1)
- EPA Substance Registry System
- 3 · 3-Furanthiol, 2-methyl- (28588-74-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 226 · H226-H301
- Precautionary statements
- 210 · P210-P301+P310+P330
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,T+
- Risk Statements
- 10 · 10-25-36-26-2017/10/25
- Safety Statements
- 16 · 16-45-39-38-28-26
- RIDADR
- 1228 · UN 1228 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 6235000 · LU6235000
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- HS Code
- 29321900 · 29321900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 OralFlam · Acute Tox. 3 OralFlam. Liq. 3
- Toxicity
- 50 · mouse,LD50,oral,100mg/kg (100mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1707 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3-Furanthiol, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
3-Furanthiol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3-Furanthiol, 2-methyl-: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- LU6235000
- ridadr
- UN 1228 3/PG 3
- hs_code
- 29321900
- Toxicity
- mouse,LD50,oral,100mg/kg (100mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
- risk_code
- 10-25-36-26-2017/10/25
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- T,T+
- safety_code
- 16-45-39-38-28-26
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H301
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 OralFlam. Liq. 3
- Precautionary statements
- P210-P301+P310+P330
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Furanthiol, 2-methyl-: ACTIVE
Applications
Description2-Methyl-3-furanthiol has an odor and taste of roasted meat.
OccurrenceReported found in fatty fish and raw chicken, cooked beef and coffee.
Uses2-Methyl-3-furanthiol is used in baking food, meat and spices.
UsesA meat flavoring agent.
General Description2-Methyl-3-furanthiol, a sulfur-containing compound, is the key odorant in cooked ham, wine and canned tuna fish.
Preparation methods
PreparationBy a patented process.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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T&W GROUP021-61551611 13296011611 · [email protected]
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Additional notes
DefinitionChEBI: 2-Methyl-3-furanthiol is a heteroarene.
Related reactions
25 records
Linked notes
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