Basic information
- CAS
620-79-1- Standard SMILES
CCOC(=O)C(Cc1ccccc1)C(C)=O- InChIKey
XDWQYMXQMNUWID-UHFFFAOYSA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Overview
Ethyl 2-benzylacetoacetate is an oxo carboxylic acid.
Names & identifiers
- Preferred name
- Ethyl alpha-benzylacetoacetate
- IUPAC
- ethyl 2-benzyl-3-oxobutanoate
- English name
- Ethyl 2-benzylacetoacetate
- Molecular formula
- C13H16O3
- Molecular weight
- 220.27
Names & synonyms
Ethyl 2-benzylacetoacetate620-79-1Ethyl 2-acetyl-3-phenylpropionatespicy acetoacetateEthyl alpha-benzylacetoacetateEthyl benzyl acetoacetateEthyl .alpha.-benzylacetoacetateEthyl 3-oxo-2-benzylbutanoateEthyl benzylacetoacetateFEMA No. 2416Ethyl alpha-acetylhydrocinnamateEthyl .alpha.-acetylhydrocinnamate
Show more names
FEMA 2416NSC 60581Ethyl-a-benzylacetoacetateEthyl 2-benzylacetylacetateEthyl a-AcetylhydrocinnamateEthyl α-AcetylhydrocinnaMateETHYL 2-BENZYL-3-OXOBUTANOATE
Ethyl 2-acetyldihydrocinnamate7K3AI5O6H2ethyl 2-acetyl-3-phenylpropanoateEthyl alpha-acetylbenzenepropanoateHydrocinnamic acid, alpha-acetyl-, ethyl esterEINECS 210-651-4NSC-60581Benzenepropanoic acid, alpha-acetyl-, ethyl ester
Database identifiers
- CAS
620-79-1- PubChem CID
- 246929
- DTXSID
DTXSID00862307- ChEBI
CHEBI:168288- UNII
- 7K3AI5O6H2
- EC Number
- 210-651-4
- Nikkaji
- J6.826H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Experimental & physicochemical properties
LogP
2.52
2.52
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.033-1.037
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
276.00 °C. @ 760.00 mm Hg
276 °C; 164 °C (18 mm Hg)
Refractive Index1.498-1.502
Physical Descriptioncolourless oily liquid with a balsamic, floral-fruity odour
Physicochemical properties
- Boiling point
- 276 °C · 276 °C (lit.)
- Density
- 1.036 g/mL · 1.036 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5(lit.)
- FEMA
- 2416 · 2416 | ETHYL 2-ACETYL-3-PHENYLPROPIONATE
- FLAVIS Number
- 9.501 · 09.501 | Ethyl 2-acetyl-3-phenylpropionate
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Difficult in mix.
- pka
- 11.41 · 11.41±0.46(Predicted)
- form
- Oil
- color
- Clear Colourless
- Specific Gravity
- 1.036 · 1.036
- Odor
- 100 % · at 100.00 %. sweet fruity floral spicy balsamic tropical berry davana tropical fruit
- Odor Type
- spicy
- JECFA Number
- 835 · 835
- BRN
- 520909 · 520909
- InChI
- 1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
- InChIKey
- XDWQYMXQMNUWID-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(Cc1ccccc1)C(C)=O
- LogP
- 2.52 · 2.52
- Substances Added to Food (formerly EAFUS)
- 2 · ETHYL 2-ACETYL-3-PHENYLPROPIONATE
- CAS DataBase Reference
- 620 · 620-79-1(CAS DataBase Reference)
- FDA UNII
- 7 K3AI5O6H2 · 7K3AI5O6H2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 29183000 · 29183000
- Storage Class
- 12 · 12 - Non Combustible Liquids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenepropanoic acid, .alpha.-acetyl-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanoic acid, .alpha.-acetyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29183000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 12 - Non Combustible Liquids
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
UsesEthyl 2-benzylacetoacetate is used as a flavoring agent.
Preparation methods
PreparationBy reacting benzyl chloride over hot sodium acetoacetate.
Upstream & downstream products
Downstream products
Suppliers72 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
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上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
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TCI Europe320-37350700 · [email protected]
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上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
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南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海腾骞生物科技有限公司021-50895067 18616507272;13681616114;15020344067 · [email protected]
郑州艾克姆化工有限公司0371-63315541 13323832564 · [email protected]
Additional notes
DefinitionChEBI: Ethyl 2-benzylacetoacetate is an oxo carboxylic acid.
Related reactions
28 records
Compound notes
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