Basic information
- CAS
61295-51-0- Standard SMILES
Cc1occc1SC(C(=O)CC(C)C)C(C)C- InChIKey
PFFLSEMCPNTWOY-UHFFFAOYSA-N- Molecular formula
- C14H22O2S
- Average molar mass
- 254.39 g/mol
- Monoisotopic mass
- 254.13405111
Overview
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone is an aryl sulfide.
Names & identifiers
- Preferred name
- 2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone
- IUPAC
- 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one
- English name
- 2,6-dimethyl-3-[(2-methyl-3-furyl)thio]heptan-4-one
- Molecular formula
- C14H22O2S
- Molecular weight
- 254.39
Names & synonyms
2,6-Dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanoneFEMA No. 35382,6-Dimethyl-3-[(2-methyl-3-furyl)thio]heptan-4-one1,3-Diisopropylacetonyl 2-methyl-3-furyl sulfide3-((2-Methyl-3-furyl)thio)-2,6-dimethyl-4-heptanone2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanoneEINECS 262-692-272879F3Z2G2,6-Dimethyl-3-((2-methyl-3-furyl)thio)heptan-4-one2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one4-Heptanone, 2,6-dimethyl-3-((2-methyl-3-furanyl)thio)-4-Heptanone, 2,6-dimethyl-3-[(2-methyl-3-furanyl)thio]-
Show more names
2,6-Dimethyl-3-((2-methyl-3-furanyl)thio)-4-Heptanone2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE [FHFI]2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone2,6-dimethyl-3-((2-methylfuran-3-yl)sulfanyl)heptan-4-oneRefChem:4456624-Heptanone, 2,6-dimethyl-3-(2-methyl-3-furanyl)thio-(+-)-2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE61295-51-0
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 251
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.006-1.022
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in fat
Miscible at room temperature (in ethanol)
Boiling Point
90.00 to 92.00 °C. @ 0.20 mm Hg
90-92 °C (0.2 mm Hg)
Refractive Index1.488-1.494
Physical DescriptionLiquid; meat-like odour
Physicochemical properties
- FEMA
- 3538 · 3538 | 2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE
- FLAVIS Number
- 13.075 · 13.075 | 2,6-Dimethyl-3-((2-methyl-3-furyl)thio)heptan-4-one
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 4-Heptanone, 2,6-dimethyl-3-[(2-methyl-3-furanyl)thio]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
4-Heptanone, 2,6-dimethyl-3-(2-methyl-3-furanyl)thio-: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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