| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 827024-53-3 |
| FDA UNII: | 0VG9JPO6J5 |
| Category: | flavoring agents |
| IUPAC Name: | methyl thiopropionyl oxypropionate |
| InChI : | InChI=1/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3 |
| Std.InChI: | InChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3 |
| InChIKey : | VCLWCQBHEOFVMO-UHFFFAOYAF |
| Std.InChIKey: | VCLWCQBHEOFVMO-UHFFFAOYSA-N |
| SMILES : | CC(OC(=O)CC)C(=O)SC |
| Molar Refractivity : | 44.23 ± 0.3 cm3 (est) |
| Parachor : | 388.4 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.468 ± 0.02 (est) |
| Surface Tension : | 35.6 ± 3.0 dyne/cm (est) |
| Density : | 1.108 ± 0.06 g/cm3 (est) |
| Polarizability : | 17.53 ± 0.5 10-24cm3 (est) |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 493 methylthio 2-(propionyloxy) propionate |
| DG SANTE Food Flavourings: | 12.227 methylthio-2-(propionyloxy)propionate |
| FDA Mainterm (SATF): | 977161-96-8 ; METHYLTHIO 2-(PROPIONYLOXY)PROPIONATE |
| Appearance: | colorless to pale pink clear liquid (est) |
| Assay: | 98.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.09600 to 1.10000 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 9.130 to 9.164 |
| Refractive Index: | 1.46400 to 1.47400 @ 20.00 °C. |
| Boiling Point: | 76.00 °C. @ 4.50 mm Hg |
| Vapor Pressure: | 0.080000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 201.00 °F. TCC ( 93.89 °C. ) |
| logP (o/w): | 1.704 (est) |
| Soluble in: | |
| alcohol | |
| water, 1.529e+004 mg/L @ 25 °C (est) | |
| None found |
| Parchem |
| methyl thiopropionyl oxypropionate |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the Chemical Sources Association |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| gavage-rat LD50 [sex: M,F] 1330 mg/kg (Watanabe & Kinosaki, 1989b) | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavoring agents | |||
| Recommendation for methyl thiopropionyl oxypropionate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | ND (μg/capita/day) | ||
| Structure Class: | I | ||
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf |
| Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008) View page or View pdf |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
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| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :20831779 |
| National Institute of Allergy and Infectious Diseases:Data |
| 1-(methylsulfanyl)-1-oxopropan-2-yl propanoate |
| Chemidplus:0827024533 |
| 1-(methylsulfanyl)-1-oxopropan-2-yl propanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 20831779 |
| Pubchem (sid): | 163642668 |
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2915.50.3000 |
| ChemSpider: | View |
| FAO: | Methylthio 2-(propionyloxy) propionate |
| None Found |
| None Found |
| not found in nature |
| S- | methyl 2-(propionyloxy)propanethioate |
| methyl thio 2-(propenyl oxy) propionate | |
| ( | methyl thio) 2-(propenyl oxy) propionate |
| 1-( | methylsulfanyl)-1-oxopropan-2-yl propanoate |
| methylthio 2-(propionyloxy) propionate | |
| methylthio propionyloxypropionate | |
| methylthio-2-(propionyloxy)propionate | |
| ( | methylthio) 2-(propenyloxy) propionate |
| methylthiopropionyloxypropionate | |
| propionyllactic acid thiomethyl ester |
| None found yet. Try the PubMed Search. |
