Basic information
- CAS
4455-13-4- Standard SMILES
CCOC(=O)CSC- InChIKey
MDIAKIHKBBNYHF-UHFFFAOYSA-N- Molecular formula
- C5H10O2S
- Average molar mass
- 134.2 g/mol
- Monoisotopic mass
- 134.04015056
Overview
Ethyl 2-(methylthio)acetate is a carboxylic ester.
Names & identifiers
- Preferred name
- Ethyl (methylthio)acetate
- IUPAC
- ethyl 2-methylsulfanylacetate
- English name
- Ethyl (methylthio)acetate
- Molecular formula
- C5H10O2S
- Molecular weight
- 134.2
Names & synonyms
Ethyl (methylthio)acetate4455-13-4Ethyl 2-(methylthio)acetateAcetic acid, (methylthio)-, ethyl esterEthyl 2-(methylthio)-acetateethyl 2-(methylsulfanyl)acetate6148QQN25TEthyl 2-methylthioacetateEINECS 224-700-2NSC-165655FEMA NO. 3835DTXSID40196219
Show more names
FEMA 38355-PHENYL-O-ANISIDINE, 98+%Ethyl(Methylthio)acetate>Ethyl(methylthio)acetate,98%Ethyl (methylsulfanyl)acetateEthyl (methylthio)acetate,95%ETHYL ALPHA-(METHYLTHIO)ACETATE
NSC 165655(METHYLTHIO)ACETIC ACID ETHYL ESTSETHYL 2-(METHYLTHIO)ACETATE [FHFI]ACETIC ACID, 2-(METHYLTHIO)-, ETHYL ESTERRefChem:593155DTXCID00118710224-700-2ethyl 2-methylsulfanylacetate
Database identifiers
- CAS
4455-13-4- PubChem CID
- 78199
- DTXSID
DTXSID40196219- ChEBI
CHEBI:173553- UNII
- 6148QQN25T
- EC Number
- 224-700-2
- Nikkaji
- J205.842A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 72.8
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.038-1.043
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very slightly soluble in water; soluble in alcohols and oils
(in ethanol)
Boiling Point
70.00 to 72.00 °C. @ 12.00 mm Hg
70-72 °C (25 mm Hg)
Refractive Index1.454-1.462
Physical Descriptioncolourless liquid with a fruity odour
Physicochemical properties
- Boiling point
- 70 · 70-72 °C/25 mmHg (lit.)
- Density
- 1.043 g/mL · 1.043 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.459(lit.)
- FEMA
- 3835 · 3835 | ETHYL 2-(METHYLTHIO)ACETATE
- FLAVIS Number
- 12.122 · 12.122 | Ethyl 2-(methylthio)acetate
- Flash point
- 139 °F · 139 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- colorless
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. sulfurous green fruity tropical
- Odor Type
- fruity
- biological source
- synthetic
- Water Solubility
- Miscible with alcohol. Immiscible with water.
- Sensitive
- Moisture Sensitive
- JECFA Number
- 475 · 475
- BRN
- 1744999 · 1744999
- InChI
- 1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
- InChIKey
- MDIAKIHKBBNYHF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CSC
- LogP
- 1.35 · 1.35
- Substances Added to Food (formerly EAFUS)
- 2 · ETHYL 2-(METHYLTHIO)ACETATE
- CAS DataBase Reference
- 4455 · 4455-13-4(CAS DataBase Reference)
- FDA UNII
- 6148 QQN25T · 6148QQN25T
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P302+P352-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 · 26-36
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- 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
Warning
H226 (99.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 137 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Acetic acid, (methylthio)-, ethyl ester
Acetic acid, (methylthio)-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (99.3%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- 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
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in melon, apple, pineapple, durian, yellow passion fruit and kiwifruit.
UsesEthyl (methylthio)acetate is used as an internal standard during the analytical determination of volatile sulfur compounds in port wines. Further, it is used as food flavors.
UsesEthyl (methylthio)acetate was used as internal standard during the analytical determination of volatile sulfur compounds in port wines.
General DescriptionNatural occurrence: Apple and melon.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: Ethyl 2-(methylthio)acetate is a carboxylic ester.
Related reactions
56 records
Compound notes
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