Basic information
- CAS
638-10-8- Standard SMILES
CCOC(=O)C=C(C)C- InChIKey
UTXVCHVLDOLVPC-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
ethyl 3-methylcrotonate has been reported in Vaccinium angustifolium with data available.
Names & identifiers
- Preferred name
- Ethyl 3,3-dimethylacrylate
- IUPAC
- ethyl 3-methylbut-2-enoate
- English name
- Ethyl 3,3-dimethylacrylate
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
638-10-8Ethyl 3,3-dimethylacrylateEthyl 3-methylbut-2-enoateEthyl 3-methylcrotonateEthyl 3-methyl-2-butenoateEthyl senecioateEthyl isobutenoate2-Butenoic acid, 3-methyl-, ethyl esterEthyl isopropylideneacetate3,3-Dimethylacrylic acid ethyl esterEthyl isopropylidene acetateCROTONIC ACID, 3-METHYL-, ETHYL ESTER
Show more names
Ethyl3-methylbut-2-enoateETHYL-SENECIOATEethylisobutenoateRARECHEM AL BI 0210Ethyl 3,3-dimethylacethyldimethylacrylateEthylβ-methylcrotonateEthyl dimethylacrylate
Ethyl beta,beta-dimethylacrylate2Z69LO3855NSC-61853NSC-99208DTXSID0060931RefChem:138638DTXCID5044104211-319-1
Database identifiers
- CAS
638-10-8- PubChem CID
- 12516
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesChemical shift
Flavoring AgentsEU Flavoring substances
Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -62.68 °C · -62.68°C (estimate)
- Boiling point
- 154 · 154-155 °C (lit.)
- Density
- 0.922 g/mL · 0.922 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.436(lit.)
- FLAVIS Number
- 9.365 · 09.365 | Ethyl 3-methylcrotonate
- Flash point
- 93 °F · 93 °F
- storage temp.
- Store at room temperature
- Water Solubility
- Insoluble in water
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Butenoic acid, 3-methyl-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Butenoic acid, 3-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes other degenerative changes to brain, other liver changes, hypoglycemia, abnormal liver function tests, and maternal and paternal reproductive effects in repeated-dose inhalation studies of rats; [RTECS] Safe when used as a flavoring agent in food; [EFSA] See 3-Methylcrotonic acid.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Butenoic acid, 3-methyl-, ethyl ester: ACTIVE
Applications
UsesEthyl 3,3-dimethylacrylate was used in the synthesis of:3-benzylmercupto-3-methylbutanoic acid ethylestercis-2-cyano-3,3-dimethylcyclopropanecarboxylic acid, precursor for the synthesis of cis-pyrethroids1-[13CD3]-9-cis-retinoic acid
General DescriptionIon-molecule reactions between the O=P(OCH3)2+phosphonium ions and ethyl 3,3-dimethylacrylate has been investigated by quadrupole ion trap mass spectrometery.
Upstream & downstream products
Downstream products
Suppliers100 total
Related reactions
36 records
Compound notes
Loading…