Basic information
- CAS
16630-55-0- Standard SMILES
CSCCCOC(C)=O- InChIKey
LPZQTNIAYMRVMF-UHFFFAOYSA-N- Molecular formula
- C6H12O2S
- Average molar mass
- 148.23 g/mol
- Monoisotopic mass
- 148.05580062
Overview
3-methylthiopropyl acetate is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It is functionally related to a 3-methylthiopropanol.
Names & identifiers
- Preferred name
- 3-(Methylthio)propyl acetate
- IUPAC
- 3-methylsulfanylpropyl acetate
- English name
- 3-(Methylthio)propyl acetate
- Molecular formula
- C6H12O2S
- Molecular weight
- 148.22
Names & synonyms
3-(Methylthio)propyl acetate16630-55-01-Propanol, 3-(methylthio)-, acetate1-Propanol, 3-(methylthio)-, 1-acetateIGN6YR3CJEmethionyl acetateAcetic Acid 3-(Methylthio)propyl EsterEINECS 240-679-2FEMA NO. 3883DTXSID901680873-ACETOXYPROPYL METHYL SULFIDE3-(METHYLTHIO)PROPYL ACETATE [FHFI]
Show more names
FEMA 3883methionol acetate3-MEHTYLTHIO PROPYL ACETATE3-Methylthiopropanol acetate3-(Methylthio)propylAcetate>3-(METHYLTHIO)-1-PROPANOACETATE
RefChem:495605DTXCID2090578240-679-23-Methylthiopropyl acetate3-(methylsulfanyl)propyl acetate3-methylsulfanylpropyl acetateMFCD00053113UNII-IGN6YR3CJE
Database identifiers
- CAS
16630-55-0- PubChem CID
- 85519
- DTXSID
DTXSID90168087- ChEBI
CHEBI:87281
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-(Methylthio)propyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.036-1.044
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very slightly soluble in water; soluble in alcohol and oils
(in ethanol)
Boiling Point
201.00 to 202.00 °C. @ 760.00 mm Hg
201-202 °C
Refractive Index1.461-1.467
Physical Descriptioncolourless liquid with fatty, estery odour
Physicochemical properties
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 98.3% (115 of 117) of all reports.
Not Classified
Aggregated GHS information provided per 117 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1-Propanol, 3-(methylthio)-, acetate
1-Propanol, 3-(methylthio)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H227
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReported found in apple, melon, pineappple, beer, malt whiskey and white wine.
Uses3-(Methylthio)propyl Acetate is liquid cleaning compound with optimized scent. Also, is perfume compound comprising fragrance modulator compounds and 1-Aza-3,7-dioxabicyclo[3.3.0]octane compounds for increasing and prolonging the intensity of fragrance.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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