Basic information
- CAS
592-20-1- Standard SMILES
CC(=O)COC(C)=O- InChIKey
DBERHVIZRVGDFO-UHFFFAOYSA-N- Molecular formula
- C5H8O3
- Average molar mass
- 116.11 g/mol
- Monoisotopic mass
- 116.04734412
Overview
Acetoxyacetone is a ketone and a carboxylic ester.
Names & identifiers
- Preferred name
- Acetoxyacetone
- IUPAC
- 2-oxopropyl acetate
- English name
- ACETOXYACETONE
- Molecular formula
- C5H8O3
- Molecular weight
- 116.12
Names & synonyms
Acetoxyacetone2-Oxopropyl acetateAcetonyl acetateAcetol acetateO-Acetylacetol1-AcetoxyacetoneAcetoxy-2-propanoneAcetoxypropanoneAcetylmethyl acetate1-Acetoxy-2-propanone2-Propanone, 1-(acetyloxy)-1-Hydroxy-2-propanone acetate
Show more names
Acetone acetateacetonyl аcetate
1-(Acetyloxy)-2-propanone2-Propanone, 1-hydroxy-, acetate1-Acetoxy-propan-2-one1-Acetyloxy-propan-2-oneNSC 2298NSC 7614UNII-CM71768T6QACETIC ACID ACETONYL ESTER
Database identifiers
- CAS
592-20-1- PubChem CID
- 11593
- DTXSID
DTXSID3060459- ChEBI
CHEBI:173422- UNII
- CM71768T6Q
- EC Number
- 209-746-3
- Nikkaji
- J79.683B
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 106
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesOptical coefficient
Flavoring AgentsEU Flavoring substances
Solubilityslightly
Boiling Point66.00 °C. @ 12.00 mm Hg
Vapor Pressure1.0 [mmHg]
Physical DescriptionPale yellow to amber liquid with a nutty odor; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 74 · 74.0-75.5 °C
- Boiling point
- 174 · 174-176 °C(lit.)
- Density
- 1.075 g/mL · 1.075 g/mL at 20 °C(lit.)
- FLAVIS Number
- 9.185 · 09.185 | 2-Oxopropyl acetate
- refractive index
- 20 · n20/D 1.415
- Flash point
- 71 °C · 71 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Soluble in diethyl ether, ethyl acetate and dichloromethane.
- form
- Liquid
- color
- Clear pale yellow to amber
- Odor
- fruity buttery dairy nutty
- Odor Type
- fruity
- BRN
- 1749857 · 1749857
- InChI
- 1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
- InChIKey
- DBERHVIZRVGDFO-UHFFFAOYSA-N
- SMILES
- CC(=O)COC(C)=O
- LogP
- -0.296 · -0.296 (est)
- CAS DataBase Reference
- 592 · 592-20-1(CAS DataBase Reference)
- FDA UNII
- 71768 T6Q · CM71768T6Q
- EPA Substance Registry System
- 2 · 2-Propanone, 1-(acetyloxy)- (592-20-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 501 · P501-P210-P280-P370+P378-P403+P235
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29153900 · 29153900
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 99.3% (141 of 142) of all reports.
Not Classified
Aggregated GHS information provided per 142 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Propanone, 1-(acetyloxy)-
2-Propanone, 1-(acetyloxy)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and eye irritant; [Acros Organics MSDS] See Allyl acetoacetate and n-Propyl acetate.
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29153900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P501-P210-P280-P370+P378-P403+P235
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing Information2-Propanone, 1-(acetyloxy)-: INACTIVE
Applications
UsesAcetoxyacetone is an building block in the synthesis of various pharmaceutical and organic compounds.
Upstream & downstream products
Downstream products
Suppliers72 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
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153-07155313 15307155313 · [email protected]
T&W GROUP021-61551611 13296011611 · [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]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
石家庄利达化学品有限公司+86 (311) 8573-7996 · [email protected]
淄博容纳生物科技有限公司+86-86-13583358881 +8618560316533 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
厦门欣达诺生物科技有限公司0592-6266840 15750707980 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
池州凯隆进出口贸易有限公司[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]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
广州卡芬生物科技有限公司18029243487 2355327168 · [email protected]
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
武汉弘德悦欣医药科技有限公司02783850058 15377551550 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
上海泰坦科技股份有限公司18616708014 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
珠海嘉亿生物科技有限公司18578209868 2355327026 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
Additional notes
DefinitionChEBI: Acetoxyacetone is a carboxylic ester and a ketone.
Related reactions
14 records
Compound notes
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