Basic information
- CAS
610-89-9- Standard SMILES
C=CCC(C(C)=O)C(=O)OCC- InChIKey
IXKFNTFJUHTDNE-UHFFFAOYSA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.0942943
Names & identifiers
- Preferred name
- Ethyl 2-allylacetoacetate
- IUPAC
- ethyl 2-acetylpent-4-enoate
- English name
- ethyl 2-acetylpent-4-enoate
- Molecular formula
- C9H14O3
- Molecular weight
- 170.21
Names & synonyms
Ethyl 2-acetylpent-4-enoate610-89-9Ethyl 2-allylacetoacetate4-Pentenoic acid, 2-acetyl-, ethyl esterEthyl 2-acetyl-4-pentenoateCVP070FK35EINECS 210-237-3NSC-10814UNII-CVP070FK35AI3-11071DTXSID40870683RefChem:138560
Show more names
JTJ-1-4Nsc108142-Acetyl-4-pentenoic acid ethyl2-Allylacetoacetic acid ethyl ester2-Acetyl-4-pentanoic acid ethyl ester2-Acetyl-4-pentenoic acid ethyl ester2-Allyl-3-oxobutanoic acid ethyl ester
DTXCID40818383ETHYL 2-ALLYLACETOACETATE, (+-)-IXKFNTFJUHTDNE-UHFFFAOYSA-NMFCD000268772-ACETYL-PENT-4-ENOIC ACID ETHYL ESTEREthyl .alpha.-allylacetoacetateNSC 10814Ethyl 2-allyl-3-oxobutanoate
Database identifiers
- CAS
610-89-9- PubChem CID
- 95448
- DTXSID
DTXSID40870683- UNII
- CVP070FK35
- EC Number
- 210-237-3
- Nikkaji
- J24.746D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Boiling point
- 208 °C · 208°C (estimate)
- Density
- 0.9898 · 0.9898
- refractive index
- 1.4388 · 1.4388
- storage temp.
- 2 · Storage temp. 2-8°C
- solubility
- Very slightly soluble in water, soluble in alcohol and oils.
- pka
- 11.48 · 11.48±0.46(Predicted)
- color
- Colorless oily liquid
- Odor
- Fruity-green, sweet and ethereal odor
- LogP
- 1.9 · 1.900 (est)
- FDA UNII
- 70 FK35 · CVP070FK35
- EPA Substance Registry System
- 4 · 4-Pentenoic acid, 2-acetyl-, ethyl ester (610-89-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2918300090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Pentenoic acid, 2-acetyl-, ethyl ester: INACTIVE
Applications
UsesEthyl 2-acetylpent-4-enoate has been suggested for use in perfume compositions, mainly as a topnotc ingredient, a modifier for the conventional green and fruity materials. Its ethereal-winey character gives it a pleasant and generally acceptable odor, useful with Lavender, Lavandin, Citrus oils and Ambre bases. It gives interesting lift to Ylang Ylang and a few other powerful floral materials.
Upstream & downstream products
Downstream products
Suppliers25 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
河南英田生物科技有限公司0370-4053511; 18339993703 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
山东沃德森生物科技有限公司
Related reactions
1 records
Compound notes
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