Basic information
- CAS
1534-08-3- Standard SMILES
CSC(C)=O- InChIKey
OATSQCXMYKYFQO-UHFFFAOYSA-N- Molecular formula
- C3H6OS
- Average molar mass
- 90.15 g/mol
- Monoisotopic mass
- 90.01393598
Names & identifiers
- Preferred name
- S-Methyl thioacetate
- IUPAC
- S-methyl ethanethioate
- English name
- S-Methyl thioacetate
- Molecular formula
- C3H6OS
- Molecular weight
- 90.14
Names & synonyms
S-Methyl thioacetate1534-08-3S-Methyl ethanethioateEthanethioic acid, S-methyl esterMethylthioacetatePF2D4MWX791-(methylsulfanyl)ethan-1-oneDTXSID3073264FEMA NO. 3876CHEBI:51280RefChem:884259DTXCID8034956
Show more names
FEMA 3876CH3C(O)SCH3S-MethylThioacetate>S-METHYL ACETOTHIOACETATES-Methyl Thioacetate 98%Pineapple alcohol acetate
DTXCID20285251216-252-1DTXSID10334161Methyl thioacetateS-METHYLTHIOACETATEMethanethiol acetateThioacetic acid S-methyl esterMethyl thiolacetate
Database identifiers
- CAS
1534-08-3- PubChem CID
- 73750
- DTXSID
DTXSID3073264- ChEBI
CHEBI:51280- UNII
- PF2D4MWX79
- EC Number
- 216-252-1
- Nikkaji
- J125.731E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 42
Experimental & physicochemical properties
Density0.817-0.825
Solubility
soluble in oil and alcohol
(in ethanol)
Boiling Point
95.00 to 96.00 °C. @ 760.00 mm Hg
95-96 °C
Refractive Index1.460-1.468
Physical Description
Liquid
colourless to pale yellow liquid
Kovats Retention Index
688；675；683；671；671；675；689.6
701；702；699；689；689；702
1056；1052；1046；1041；1057；1090；1047；1056；1044；1044；1060；1050；1054；1052.2；1056.4
Physicochemical properties
- Melting point
- 97 · 97~99℃
- Boiling point
- 97 · 97-99°C
- Density
- 1 · 1,024 g/cm3
- refractive index
- 1.464 · n/D1.464
- FEMA
- 3876 · 3876 | S-METHYL THIOACETATE
- FLAVIS Number
- 12.149 · 12.149 | S-Methyl acetothioate
- Flash point
- 12 °C · 12°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- Specific Gravity
- 1.024 · 1.024
- color
- Colorless to Almost colorless
- Odor
- 0.1 % · at 0.10 % in propylene glycol. sulfurous eggy cheese dairy vegetable cabbage
- Odor Type
- sulfurous
- JECFA Number
- 482 · 482
- InChI
- 1S/C3H6OS/c1-3(4)5-2/h1-2H3
- InChIKey
- OATSQCXMYKYFQO-UHFFFAOYSA-N
- SMILES
- CSC(C)=O
- LogP
- 0.73 · 0.73
- CAS DataBase Reference
- 1534 · 1534-08-3(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- S-METHYL THIOACETATE
- FDA UNII
- 2 D4MWX79 · PF2D4MWX79
- EPA Substance Registry System
- Ethanethioic acid, S-methyl ester (1534-08-3)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H319-H336
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- F,T
- Risk Statements
- 11 · 11-20/21/22-36-24-20
- Safety Statements
- 16 · 16-23-29-36/37-45-26
- RIDADR
- 1992 · 1992
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29309090 · 29309090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1490) of reports.
Danger
H225 (13.4%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H226 (86.4%): Flammable liquid and vapor [Warning Flammable liquids]；H311 (99.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H319 (99.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (96.8%): Toxic if inhaled [Danger Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1490 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 1490 reports by companies.；There are 8 notifications provided by 1487 of 1490 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Ethanethioic acid, S-methyl ester
Ethanethioic acid, S-methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (13.4%)；Flam. Liq. 3 (86.4%)；Acute Tox. 3 (99.5%)；Eye Irrit. 2 (99.5%)；Acute Tox. 3 (96.8%)
Regulatory information
Regulatory Information
Chemical: Ethanethioic acid, S-methyl ester
Ethanethioic acid, S-methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 3
- ridadr
- 1992
- hs_code
- 29309090
- risk_code
- 11-20/21/22-36-24-20
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,T
- safety_code
- 16-23-29-36/37-45-26
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H319-H336
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2STOT SE 3
- Precautionary statements
- P210-P233-P240-P241-P242-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReported found in melon, strawberry, onion, Gruyere and limburger cheese, fish oil, cooked beef, pork liver, beer, whiskies, grape wines, coffee and yellow passion fruit
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
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武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
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吉良化学21-62165282 · [email protected]
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Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
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陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
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上海岚克医药科技发展有限公司0086-21-58956006
Additional notes
DefinitionChEBI: S-methyl thioacetate is a thioester. It is functionally related to an ethanethioic S-acid.
Related reactions
1 records
Compound notes
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