Basic information
- Standard SMILES
C=CCOC(=O)CC(C)=O- InChIKey
AXLMPTNTPOWPLT-UHFFFAOYSA-N- Molecular formula
- C7H10O3
- Average molar mass
- 142.15 g/mol
- Monoisotopic mass
- 142.06299418
Names & identifiers
- Preferred name
- Allyl acetoacetate
- IUPAC
- prop-2-enyl 3-oxobutanoate
- English name
- (2-Propenyl) 3-oxobutanoate
- Molecular formula
- C7H10O3
- Molecular weight
- 142.15
Names & synonyms
Allyl acetoacetate1118-84-9Allyl acetylacetateAcetoacetic acid, allyl esterButanoic acid, 3-oxo-, 2-propenyl esterUNII-8HX066J62PAI3-049778HX066J62PEINECS 214-269-9NSC-24280Acetylacetic acid, allyl esterDTXSID40149740
Show more names
Allyl 3-oxobutanoateAC-ALLYLAllyl 3-oxo-butyrateAllylacetoacetate,98%Allyl Acetoacetate >Acetessigsureallylester2-PROPENYL ACETOACETATE
EC 214-269-9NSC 24280Allyl 3oxobutanoateRefChem:110856DTXCID4072231Butanoic acid, 3oxo, 2propenyl ester214-269-9AXLMPTNTPOWPLT-UHFFFAOYSA-N
Database identifiers
- CAS
1118-84-9- PubChem CID
- 70701
- DTXSID
DTXSID40149740- UNII
- 8HX066J62P
- EC Number
- 214-269-9
- Nikkaji
- J101.267C
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 149
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesOptical coefficient
Vapor Pressure1.0 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -70 °C · -70 °C
- Boiling point
- 194 · 194-195 °C737 mm Hg(lit.)
- Density
- 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
- vapor pressure
- 0.2 hPa · 0.2 hPa (20 °C)
- refractive index
- 20 · n20/D 1.439(lit.)
- Flash point
- 75 °C · 75 °C
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 48 g/l · 48g/l
- pka
- 10.53 · 10.53±0.46(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- PH
- 3.7 · 3.7 (48g/l, H2O, 20℃)
- explosive limit
- 1.15 % · 1.15%(V)
- Water Solubility
- 50 g/L · 50 g/L (20 ºC)
- Sensitive
- Air Sensitive
- BRN
- 1758569 · 1758569
- Henry's Law Constant
- 1.2 · 1.2×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- InChI
- 1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
- InChIKey
- AXLMPTNTPOWPLT-UHFFFAOYSA-N
- SMILES
- O(CC=C)C(=O)CC(=O)C
- LogP
- 0.146 at · 0.146 at 27℃
- CAS DataBase Reference
- 1118 · 1118-84-9(CAS DataBase Reference)
- FDA UNII
- 8 HX066J62P · 8HX066J62P
- NIST Chemistry Reference
- 3 · Butanoic acid, 3-oxo-, 2-propenyl ester(1118-84-9)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 227 · H227-H319-H301+H311-H315-H302-H311
- Precautionary statements
- 280 · P280-P301+P310-P312-P210-P264-P270-P301+P310+P330-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P405-P501-P210e-P301+P312a-P305+P351+P338-P501a
- Hazard Codes
- T
- Risk Statements
- 22 · 22-24-38
- Safety Statements
- 36 · 36/37-45-36/37/39-28A
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 1 · 1
- F
- 10 · 10-23
- Autoignition Temperature
- 300 °C · 300 °C
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29183000 · 29183000
- Storage Class
- 6.1 C · 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 OralSkin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: 259 mg/kg LD50 dermal Rat 266 mg/kg
- REACH Registrations
- Inactive
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (57.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P262, P264, P270, P280, P301+P316, P301+P317, P302+P352, P316, P321, P330, P332+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, 2-propenyl ester
Status: Cease Manufacture Update: 09-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12439
Allyl acetoacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Toxic by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS] See Methyl acetoacetate.
Hazard Classes and CategoriesAcute Tox. 3 (57.5%)
Safety data
- F
- 10-23
- wgk
- 1
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29183000
- Toxicity
- LD50 orally in Rabbit: 259 mg/kg LD50 dermal Rat 266 mg/kg
- risk_code
- 22-24-38
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- T
- safety_code
- 36/37-45-36/37/39-28A
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H227-H319-H301+H311-H315-H302-H311
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 OralSkin Irrit. 2
- Autoignition Temperature
- 300 °C
- Precautionary statements
- P280-P301+P310-P312-P210-P264-P270-P301+P310+P330-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P405-P501-P210e-P301+P312a-P305+P351+P338-P501a
Chemistry & industry
Uses & manufacturing
UsesUsed in the formulation of pharmaceuticals and as an intermediate for fine chemicals; [ExPub: ECHA REACH Registrations]
Applications
Uses(2-Propenyl) 3-oxobutanoate is used as polymer additives.
Upstream & downstream products
Downstream products
Suppliers50 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]
武汉欣扬瑞和化学科技有限公司13720274133 · [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]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
合肥天健化工有限公司551-65418679 15856988503;15837135945 · [email protected]
Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [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]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
北京华扬致成科技有限公司13716033033 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
Ring Specialty Chemicals Inc.+1 416 493 6870 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
Related reactions
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