3-Methyl-2,4-nonanedione
Basic information
- CAS
113486-29-6- Standard SMILES
CCCCCC(=O)C(C)C(C)=O- InChIKey
BGVBGAIWXAXBLP-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
3-methylnonane-2,4-dione is a beta-diketone that is 3-methylnonane substituted by oxo groups at positions 2 and 4. It has a role as a flavouring agent and a plant metabolite. It is a methyl ketone and a beta-diketone.
Names & identifiers
- Preferred name
- 3-Methyl-2,4-nonanedione
- IUPAC
- 3-methylnonane-2,4-dione
- English name
- 3-Methyl-nonane-2,4-dione
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
113486-29-63-Methyl-2,4-nonanedione2,4-Nonanedione, 3-methyl-854O7EVF99FEMA NO. 4057DTXSID10869569RefChem:94717DTXCID40817533601-256-13-methylnonane-2,4-dione3-methyl-2,4-nonandioneMFCD08741451
Show more names
3-methyl-2,4-nonadione3-Methyl-nonane-2,4-dionemethylnonanedione,3-methyl-2,4-nonanedione
methyl nonane dione3-Methylnonane-2,4-dione (>80%)UNII-854O7EVF993-METHYLNONAN-2,4-DIONE3-Methyl-2,4-nonandion2,4-Nonanedione, 3-methylSCHEMBL440884SCHEMBL29067119
Database identifiers
- CAS
113486-29-6- PubChem CID
- 529481
- DTXSID
DTXSID10869569- ChEBI
CHEBI:180202- UNII
- 854O7EVF99
- EC Number
- 601-256-1、926-085-2
- Nikkaji
- J518.622F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 161
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Methyl-2,4-nonedione) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.923-0.927
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in hexane, diethylether; insoluble in water
Soluble (in ethanol)
Boiling Point
235.00 to 236.00 °C. @ 760.00 mm Hg
51-53 °C (1 mm Hg)
Refractive Index1.448-1.454
Physical DescriptionColourless to yellowish liquid; Fruity aroma with vanilla top notes
Physicochemical properties
- Boiling point
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 99% (98 of 99) of all reports.
Not Classified
Aggregated GHS information provided per 99 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2,4-Nonanedione, 3-methyl-
Regulation (EC) No 1831/2003 (amended)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
2,4-Nonanedione, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2914.19.0000
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2,4-Nonanedione, 3-methyl-: ACTIVE
Applications
OccurrenceReported present in dried green and black teas as well as dried parsley and dried spinach, Chinese green tea powder, Japanese green tea, boiled carp, soybean oil, black tea and achovy.
Uses3-Methylnonane-2,4-dione is a compound that possesses a butter-like and beany off flavour that is a result of flavour reversion of soya-bean oil. 3-Methylnonane-2,4-dione is also present in Japanese green tea and pressure-cooked hen meat.
Additional notes
DefinitionChEBI: 3-Methyl-2,4-nonanedione is a beta-diketone.
Suppliers
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Related reactions
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Compound notes
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