4-((2-Methyl-3-furyl)thio)-5-nonanone
Basic information
- CAS
61295-50-9- Standard SMILES
CCCCC(=O)C(CCC)Sc1ccoc1C- InChIKey
PEYZZTQOVLTVHN-UHFFFAOYSA-N- Molecular formula
- C14H22O2S
- Average molar mass
- 254.39 g/mol
- Monoisotopic mass
- 254.13405111
Overview
4-[(2-Methyl-3-furanyl)thio]-5-nonanone is an aryl sulfide.
Names & identifiers
- Preferred name
- 4-((2-Methyl-3-furyl)thio)-5-nonanone
- IUPAC
- 4-(2-methylfuran-3-yl)sulfanylnonan-5-one
- English name
- 4-(2-Methyl-furan-3-ylsulfanyl)-nonan-5-one
- Molecular formula
- C14H22O2S
- Molecular weight
- 254.39
Names & synonyms
4-((2-Methyl-3-furyl)thio)-5-nonanoneFEMA No. 3571DQZ4Y02VLM4-[(2-Methyl-3-furanyl)thio]-5-nonanone1,3-Dipropylacetonyl 2-methyl-3-furyl sulfide4-((2-Methyl-3-furyl)thio)nonan-5-one5-Nonanone, 4-((2-methyl-3-furanyl)thio)-EINECS 262-691-74-[(2-METHYLFURAN-3-YL)SULFANYL]NONAN-5-ONE5-Nonanone, 4-[(2-methyl-3-furanyl)thio]-4-[(2-methyl-3-furyl)thio]nonan-5-one4-((2-Methyl-3-furanyl)thio)-5-Nonanone
Show more names
4-((2-Methylfuran-3-yl)thio)nonan-5-one4-(2-Methyl-3-furylthio)-5-nonanone, 95%,4-(2-Methyl-furan-3-ylsulfanyl)-nonan-5-one
4-[(2-METHYL-3-FURYL)THIO]-5-NONANONE4-((2-METHYL-3-FURYL)THIO)-5-NONANONE [FHFI]4-((2-methylfuran-3-yl)sulfanyl)nonan-5-oneRefChem:5090645-Nonanone, 4-(2-methyl-3-furanyl)thio-(+-)-4-((2-METHYL-3-FURYL)THIO)-5-NONANONE4-((2-METHYL-3-FURYL)THIO)-5-NONANONE, (+-)-61295-50-9
Database identifiers
- CAS
61295-50-9- PubChem CID
- 62182
- DTXSID
DTXSID60866846- ChEBI
CHEBI:168976- UNII
- DQZ4Y02VLM
- EC Number
- 262-691-7
- Nikkaji
- J268.430F
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 230
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.000-1.012
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in fat
Miscible at room temperature (in ethanol)
Boiling Point
102.00 to 103.00 °C. @ 0.25 mm Hg
102-103 °C (0.25 mm Hg)
Refractive Index1.489-1.496
Physical DescriptionLiquid; meat-like odour
Physicochemical properties
- Boiling point
- 326.6 · 326.6±37.0 °C(Predicted)
- Density
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- FEMA
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 5-Nonanone, 4-[(2-methyl-3-furanyl)thio]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
5-Nonanone, 4-(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
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
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
Applications
Description4-((2-Methyl-3-furyl)thio)-5-nonanone has a meat-like odor.
Additional notes
DefinitionChEBI: 4-[(2-Methyl-3-furanyl)thio]-5-nonanone is an aryl sulfide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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