Basic information
- CAS
180031-78-1- Standard SMILES
CC(=O)CC(C)SCc1ccco1- InChIKey
IUNKNKANRUMCNL-UHFFFAOYSA-N- Molecular formula
- C10H14O2S
- Average molar mass
- 198.28 g/mol
- Monoisotopic mass
- 198.07145069
Overview
4-[(2-Furanylmethyl)thio]-2-pentanone is a heteroarene.
Names & identifiers
- Preferred name
- 4-Furfurylthio-2-pentanone
- IUPAC
- 4-(furan-2-ylmethylsulfanyl)pentan-2-one
- English name
- 4-((2-Furanmethyl)thio)-2-pentanone
- Molecular formula
- C10H14O2S
- Molecular weight
- 198.28
Names & synonyms
4-Furfurylthio-2-pentanone4-[(2-Furanylmethyl)thio]-2-pentanone4-((2-Furanmethyl)thio)-2-pentanoneFEMA No. 3840W5N093JFRP4-((2-Furanmethyl)thio)pentan-2-one4-(Furan-2-ylmethylsulfanyl)pentane-2-one4-((2-Furanmethyl)thio]-2-pentanone [FIFH]4-[(2-Furanmethyl)thio]-2-pentanone4-[(FURAN-2-YLMETHYL)SULFANYL]PENTAN-2-ONE4-((2-FURANMETHYL)THIO)-2-PENTANONE [FHFI]4-((2-Furanmethyl)thio]-2-pentanone
Show more names
4-Bran thio pentanone-24-Methyl-4-fufurylthio-2-pentanone4-((Furan-2-ylmethyl)thio)pentan-2-one2-Pentanone, 4-[(2-furanylmethyl)thio]-4-[(2-Furanmethyl)thio]-2-pentanone(4-Furfurylthio-2-pentanone)
4-((2-Furanylmethyl)thio)-2-pentanone4-((furan-2-ylmethyl)sulfanyl)pentan-2-one4-((2-Furanmethyl)thio)-2-pentanone (FIFH)RefChem:523555(+-)-4-FURFURYLTHIO-2-PENTANONE4-FURFURYLTHIO-2-PENTANONE, (+-)-180031-78-14-(furan-2-ylmethylsulfanyl)pentan-2-one
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.088-1.096
Solubility
Insoluble in water; Insoluble in fat
50% soluble in ethanol (in ethanol)
Boiling Point
288.00 to 289.00 °C. @ 760.00 mm Hg
113 °C
Refractive Index1.513-1.518
Physical DescriptionClear yellow liquid; meaty aroma
Physicochemical properties
- Boiling point
- 288.6 · 288.6±25.0 °C(Predicted)
- Density
- 1.086 · 1.086
- FEMA
- 3840 · 3840 | 4-[(2-FURANMETHYL)THIO]-2-PENTANONE
- FLAVIS Number
- 13.196 · 13.196 | [(2-furanylmethyl)thio]-2-pentanone
- Odor
- meaty
Safety & regulation
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
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
Suppliers60 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
宁波万核化学科技有限公司+86-15827200700 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
石家庄利达化学品有限公司+86 (311) 8573-7996 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
Related reactions
2 records
Compound notes
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