5,6-Dimethyltetrahydropyran-2-one
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Basic information
- CAS
10413-18-0- Standard SMILES
CC1CCC(=O)OC1C- InChIKey
HAXARIVGMMVELD-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
4-Methyl-5-hexanolide is a delta-lactone.
Names & identifiers
- Preferred name
- 5,6-Dimethyltetrahydropyran-2-one
- IUPAC
- 5,6-dimethyloxan-2-one
- English name
- 5-HYDROXY-4-METHYLHEXANOICACIDDELTA-LACTONE
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
10413-18-0Tetrahydro-5,6-dimethyl-2H-pyran-2-oneFEMA no. 41415,6-Dimethyltetrahydropyran-2-one468HLK0YCE4-Methyl-5-hydroxyhexanoic acid lactone5-Hydroxy-4-methylhexanoic acid lactone2H-Pyran-2-one, tetrahydro-5,6-dimethyl-5-Hydroxy-4-methylhexanoic acid delta-lactoneHexanoic acid, 5-hydroxy-4-methyl-, delta-lactoneDTXSID308936495-Hydroxy-4-methylhexanoic acid delta-lactone [FHFI]
Show more names
5-HYDROXY-4-METHYLHEXANOICACIDDELTA-LACTONE
RefChem:528133DTXCID20218660Hexanoic acid, 5-hydroxyl-4-methyl-, delta-lactone5-HYDROXY-4-METHYLHEXANOIC ACID .DELTA.-LACTONE5-HYDROXY-4-METHYLHEXANOIC ACID .DELTA.-LACTONE [FHFI]HEXANOIC ACID, 5-HYDROXY-4-METHYL-, .DELTA.-LACTONE600-524-55,6-dimethyloxan-2-one
Database identifiers
- CAS
10413-18-0- PubChem CID
- 544628
- DTXSID
DTXSID30893649- ChEBI
CHEBI:167917- EC Number
- 600-524-5
- Nikkaji
- J2.516.949B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 120
Experimental & physicochemical properties
FragrancesFragrance Ingredient (5-Hydroxy-4-methylhexanoic acid delta-lactone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.020-1.242
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Slightly soluble in water
Soluble (in ethanol)
Boiling Point
214.00 to 216.00 °C. @ 760.00 mm Hg
59-60 °C (1.9 mm Hg)
Refractive Index1.452-1.458
Physical Description
Liquid
Colourless to yellow liquid; Minty fruit-like aroma
Physicochemical properties
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
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in milk
Additional notes
DefinitionChEBI: 4-Methyl-5-hexanolide is a delta-lactone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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