Basic information
- CAS
928-80-3- Standard SMILES
CCCCCCCC(=O)CC- InChIKey
XJLDYKIEURAVBW-UHFFFAOYSA-N- Molecular formula
- C10H20O
- Average molar mass
- 156.26 g/mol
- Monoisotopic mass
- 156.15141526
Overview
3-decanone is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a metabolite and a food additive. It derives from a hydride of a decane.
Names & identifiers
- Preferred name
- 3-Decanone
- IUPAC
- decan-3-one
- English name
- 3-Decanone
- Molecular formula
- C10H20O
- Molecular weight
- 156.27
Names & synonyms
3-DECANONEdecan-3-oneEthyl heptyl ketoneUNII-CBT4991PRJCBT4991PRJEINECS 213-183-93-DECANONE [FHFI]DTXSID2061303FEMA NO. 3966CHEBI:87309RefChem:93622DTXCID2048820
Show more names
FEMA 39663-Decanone>3-Decanone,99%3-DECANONE 97+%
XJLDYKIEURAVBW-UHFFFAOYSA-N928-80-3Ethyl n-heptyl ketoneMFCD000095543-Decanone, 98%3-Decanone, >=97%SCHEMBL105548SCHEMBL4740311
Database identifiers
- CAS
928-80-3- PubChem CID
- 13576
- DTXSID
DTXSID2061303- ChEMBL
CHEMBL4642900- ChEBI
CHEBI:87309- UNII
- CBT4991PRJ
- EC Number
- 213-183-9
- Nikkaji
- J80.015E
Properties
Computed structural properties
- XLogP
- 3.6
- 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 PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.820-0.830
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point204-205 °C
Melting Point2.5 °C
Refractive Index1.421-1.427
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Liquid
Colourless liquid; citrus, orange, floral, slightly fatty odour
Physicochemical properties
- Melting point
- 4 · −4-−3 °C(lit.)
- Boiling point
- 204 · 204-205 °C(lit.)
- Density
- 0.825 g/mL · 0.825 g/mL at 25 °C(lit.)
- FEMA
- 3966 · 3966 | 3-DECANONE
- refractive index
- 20 · n20/D 1.4240(lit.)
- FLAVIS Number
- 7.151 · 07.151 | Decan-3-one
- Flash point
- 143 °F · 143 °F
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Odor
- 100 % · at 100.00 %. waxy fruity citrus orange floral green
- Odor Type
- waxy
- biological source
- synthetic
- JECFA Number
- 1118 · 1118
- BRN
- 1748021 · 1748021
- Major Application
- flavors and fragrances
- InChI
- 1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
- InChIKey
- XJLDYKIEURAVBW-UHFFFAOYSA-N
- SMILES
- CCCCCCCC(=O)CC
- LogP
- 3.56 · 3.56
- CAS DataBase Reference
- 928 · 928-80-3(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-DECANONE
- FDA UNII
- 4991 PRJ · CBT4991PRJ
- EPA Substance Registry System
- 3 · 3-Decanone (928-80-3)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- RIDADR
- 1224 · UN 1224 3/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- HS Code
- 2914790090 · 2914790090
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
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 Information
Chemical: 3-Decanone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Decanone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 2914790090
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- hazard_class
- 3.2
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Decanone: ACTIVE
Applications
OccurrenceReportedly present in bananas, mushrooms, lemon peel oil, mentha oil, butter (heated) and shrimp (cooked).
Usesflavors and fragrances
Preparation methods
PreparationPrepared by a patented process by the oxidation of alkanes with oxygen using a catalyst under mild conditions. Also prepared by palladium(II)-catalyzed Wacker oxidation of 1-decene in the presence of acid (HClO4).
Upstream & downstream products
Downstream products
Suppliers36 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
石家庄琪跃化工有限公司15369111890 · [email protected]
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
上海启乔生物科技有限公司021-37653318 15221675714 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
海蔚化学86-21-51086038 · [email protected]
Aladdin Scientific[email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Additional notes
DefinitionChEBI: A ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group.
Related reactions
2 records
Compound notes
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