Basic information
- CAS
61295-41-8- Standard SMILES
CCCC(=O)C(CC)Sc1ccoc1C- InChIKey
GFRRQSASJZMMJC-UHFFFAOYSA-N- Molecular formula
- C12H18O2S
- Average molar mass
- 226.34 g/mol
- Monoisotopic mass
- 226.10275099
Overview
3-[(2-Methyl-3-furanyl)thio]-4-heptanone is an aryl sulfide.
Names & identifiers
- Preferred name
- 3-[(2-Methyl-3-furyl)thio]-4-heptanone
- IUPAC
- 3-(2-methylfuran-3-yl)sulfanylheptan-4-one
- English name
- 3-(2-Methyl-3-furylthio)-4-heptanone
- Molecular formula
- C12H18O2S
- Molecular weight
- 226.34
Names & synonyms
61295-41-83-(2-Methyl-3-furylthio)-4-heptanoneFEMA No. 35703-((2-Methyl-3-furyl)thio)-4-heptanone3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-oneDTXSID60471573-((2-Methyl-3-furyl)thio)heptan-4-oneEINECS 262-690-1P0X95DWC8T1,3-Diethylacetonyl 3-methyl-3-furyl sulfide4-Heptanone, 3-((2-methyl-3-furanyl)thio)-4-HEPTANONE, 3-((2-METHYL-3-FURYL)THIO)-
Show more names
3-((2-Methylfuran-3-yl)thio)heptan-4-one4-Heptanone, 3-(2-methyl-3-furanyl)thio-3-(2-Methyl-3-furylthio)-4-heptanone USP/EP/BP
3-[(2-Methyl-3-furanyl)thio]-4-heptanone3-[(2-methyl-3-furyl)thio]heptan-4-oneDTXCID40271573-[(2-Methyl-3-furyl)thio]-4-heptanone3-((2-Methyl-3-furanyl)thio)-4-Heptanone4-Heptanone, 3-[(2-methyl-3-furanyl)thio]-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE [FHFI]3-((2-methylfuran-3-yl)sulfanyl)heptan-4-one
Database identifiers
- CAS
61295-41-8
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 206
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.041-1.045
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in fat
Miscible at room temperature (in ethanol)
Boiling Point85-86 °C (0.3 mm Hg)
Refractive Index1.496-1.502
Physical DescriptionClear colourless to pale yellow iquid; roast, meaty odour
Physicochemical properties
- Boiling point
- 293.3 · 293.3±35.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- FEMA
- 3570 · 3570 | 3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1524 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 4-Heptanone, 3-[(2-methyl-3-furanyl)thio]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
4-Heptanone, 3-(2-methyl-3-furanyl)thio-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Description3-((2-Methyl-3-furyl)thio)-4-heptanone has a roast meat odor.
Suppliers11 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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