Grundinformationen
- Standard-SMILES
CCOC(=O)C=C(C)C- InChIKey
UTXVCHVLDOLVPC-UHFFFAOYSA-N- Summenformel
- C7H12O2
- Durchschnittliche Molmasse
- 128,17 g/mol
- Monoisotopische Masse
- 128,08372962
Überblick
ethyl 3-methylcrotonate has been reported in Vaccinium angustifolium with data available.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 3,3-dimethylacrylate
- IUPAC
- ethyl 3-methylbut-2-enoate
- Lokaler Name
- Ethyl-3-methylcrotonat
- Englischer Name
- Ethyl 3,3-dimethylacrylate
- Summenformel
- C7H12O2
- Molmasse
- 128.17
Namen und Synonyme
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
Weitere Namen anzeigen
Ethyl3-methylbut-2-enoateETHYL-SENECIOATEethylisobutenoateRARECHEM AL BI 0210Ethyl 3,3-dimethylacethyldimethylacrylateEthylβ-methylcrotonateEthyl dimethylacrylate
Ethyl beta,beta-dimethylacrylate2Z69LO3855NSC-61853NSC-99208DTXSID0060931RefChem:138638DTXCID5044104211-319-1
Datenbank-Bezeichner
- CAS
638-10-8- PubChem CID
- 12516
- DTXSID
DTXSID0060931- UNII
- 2Z69LO3855
- EC Number
- 211-319-1
- Nikkaji
- J108.762B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 121
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesChemical shift
Flavoring AgentsEU Flavoring substances
Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- -62.68 °C · -62.68°C (estimate)
- Siedepunkt
- 154 · 154-155 °C (lit.)
- Dichte
- 0.922 g/mL · 0.922 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.436(lit.)
- Flammpunkt
- 93 °F · 93 °F
- storage temp.
- Store at room temperature
- Wasserlöslichkeit
- Insoluble in water
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Stabilität
- Stable. Flammable. Incompatible with acids, bases, oxidizing agents, reducing agents.
- InChI
- InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
- InChIKey
- UTXVCHVLDOLVPC-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)/C=C(/C)\C
- LogP
- 2.225 · 2.225 (est)
- CAS Datenbank
- 638 · 638-10-8(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Butenoic acid, 3-methyl-, ethyl ester(638-10-8)
- EPA chemische Informationen
- 2 · 2-Butenoic acid, 3-methyl-, ethyl ester (638-10-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Toxikologische Informationen
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.
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29161900
- RTECS-Nr.
- GQ5750000
- risk_code
- 10-36/37/38
- hazard_code
- Xi
- safety_code
- 16-29-33-28-26
- hazard_class
- 3.2
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information2-Butenoic acid, 3-methyl-, ethyl ester: ACTIVE
Anwendungen
VerwendenEthyl 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
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