2-Decanone
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Basic information
- CAS
693-54-9- Standard SMILES
CCCCCCCCC(C)=O- InChIKey
ZAJNGDIORYACQU-UHFFFAOYSA-N- Molecular formula
- C10H20O
- Average molar mass
- 156.26 g/mol
- Monoisotopic mass
- 156.15141526
Overview
Decan-2-one is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.
Names & identifiers
- Preferred name
- 2-Decanone
- IUPAC
- decan-2-one
- English name
- 2-Decanone
- Molecular formula
- C10H20O
- Molecular weight
- 156.27
Names & synonyms
2-DecanoneDecan-2-oneDTXSID9022104UNII-GX543OLT0RGX543OLT0REINECS 211-752-6BRN 1747463CHEBI:779292-DECANONE [FHFI]DTXCID002104FEMA NO. 42714-01-00-03367 (Beilstein Handbook Reference)
Show more names
DECANONE463582-Decanonecan-2-one2-Oxodecane2-decanone+A8
Methyl noctyl ketoneRefChem:86659ZAJNGDIORYACQU-UHFFFAOYSA-N693-54-9METHYL OCTYL KETONEMethyl n-octyl ketoneOctyl methyl ketonen-C8H17COCH3
Database identifiers
- CAS
693-54-9- PubChem CID
- 12741
- DTXSID
DTXSID9022104- ChEMBL
CHEMBL47127- ChEBI
CHEBI:77929- UNII
- GX543OLT0R
- EC Number
- 211-752-6
- Nikkaji
- J79.790A
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 97
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Decanone) -> IFRA transparency List
LogP
3.73
3.78
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.821-0.831 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
0.0768 mg/mL at 25 °C
Insoluble in water; soluble in fats and oils
Insoluble (in ethanol)
Flash Point[ChemIDplus] 71 °C
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 11.2% (163 of 1451) of reports.
H411 (88.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1451 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Decanone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Decanone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 2 (88.8%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- HE0725000
- ridadr
- NA 1993 / PGIII
- hs_code
- 29141990
- Toxicity
- LD50 orl-mus: 7936 mg/kg TOLED5 30,13,86
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-Decanone: ACTIVE
Applications
OccurrenceReported found in rue oil China (1.31%), rue flower oil Colombia (1.25%), rue oil Cuba (0.72%), ambrette seed oil (0.10%), Croton flavens L. (Welensali) leaf oil Curacao (0.10%), cascarilla bark oil (0.06%) and violet flower absolute.
Uses2-Decanone was used in the synthesis of:brushed block copolymers via conjugation through an acid-labile hydrazone linker to poly(ethylene glycol)-poly(aspartate hydrazide) block copolymersmethyl ketones
Uses2-Decanone was used in the synthesis of brushed block copolymers via conjugation through an acid-labile hydrazone linker to poly(ethylene glycol)-poly(aspartate hydrazide) block copolymers; methyl ketones. 2-decanone is used as a solvent and an intermediate in synthesising pharmaceuticals and agrochemicals. 2-Decanone has very interesting effects, along with Oakmoss, one of the few materials sufficiently effective as a fixative for ketone. The well-known and highly appreciated topnotes of good quality Oakmoss are enhanced and beautified by small amounts of this ketone. It also finds limited application in flavours, particularly in imitation Coconut and Banana, where its dry-fruity character lends desirable notes.
General Description2-Decanone is a constituent of the essential oil of Ruta chalepensis L., which is used in the production of food, drugs and perfumery.
Upstream & downstream products
Related reactions
19 records
Compound notes
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