Grundinformationen
- CAS
541-47-9- Standard-SMILES
CC(C)=CC(=O)O- InChIKey
YYPNJNDODFVZLE-UHFFFAOYSA-N- Summenformel
- C5H8O2
- Durchschnittliche Molmasse
- 100,12 g/mol
- Monoisotopische Masse
- 100,05242949
Namen und Bezeichner
- Bevorzugter Name
- 3-Methyl-2-butenoic acid
- IUPAC
- 3-methylbut-2-enoic acid
- Lokaler Name
- 3-Methylcrotonsure
- Englischer Name
- 3,3-Dimethylacrylic acid
- Summenformel
- C5H8O2
- Molmasse
- 100.12
Namen und Synonyme
3,3-Dimethylacrylic acid541-47-9Senecioic acid3-Methylcrotonic acid2-Butenoic acid, 3-methyl-3-METHYL-2-BUTENOIC ACIDbeta,beta-Dimethylacrylic acidbeta,beta-Dimethacrylic acidbeta-Methylcrotonic acidFEMA No. 3187DTXSID2047145EKV8I38F9I
Weitere Namen anzeigen
SENECIC ACIDFEMA 31873-Methylbutenoic acidAURORA 22781Seneciosαure(CH3)2C=CHCOOH
DTXCID0027145RefChem:25865208-782-73-methylbut-2-enoic acidCrotonic acid, 3-methyl-3-methyl crotonic acidbeta,beta-dimethyl acrylic acidNSC 2549
Datenbank-Bezeichner
- CAS
541-47-9- PubChem CID
- 10931
- DTXSID
DTXSID2047145- ChEMBL
CHEMBL115725- ChEBI
CHEBI:37127- UNII
- EKV8I38F9I
- EC Number
- 208-782-7
- Nikkaji
- J13.743J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 98
Experimentelle und physikochemische Eigenschaften
Solubility
10 mg/mL
Soluble in most organic solvents
soluble (in ethanol)
Boiling Point195.00 to 197.00 °C. @ 760.00 mm Hg
Melting Point65 °C
Physical Description
Slightly yellow crystalline powder; [Acros Organics MSDS]
Solid
Solid; green, phenolic, dairy aroma
Kovats Retention Index
1027
953
1776；1801；1819；1776；1802；1780；1793；1776.6；1784.8；1753；1774；1804
Physikochemische Eigenschaften
- Schmelzpunkt
- 65 · 65-70 °C (lit.)
- Siedepunkt
- 194 · 194-195 °C (lit.)
- Dichte
- 0 · 0,969 g/cm3
- Brechungsindex
- 1.4226 · 1.4226 (estimate)
- FEMA
- 3187 · 3187 | 3-METHYLCROTONIC ACID
- Flammpunkt
- 93 °C · 93°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 1 · pK1:5.12 (25°C)
- Farbe
- Off-White to Pale Orange
- Geruch (Odor)
- 1 % · at 1.00 % in propylene glycol. green phenolic dairy
- Geruchsart
- phenolic
- Wasserlöslichkeit
- Soluble in water, and methanol.
- JECFA Number
- 1204 · 1204
- BRN
- 1720305 · 1720305
- InChI
- 1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
- InChIKey
- YYPNJNDODFVZLE-UHFFFAOYSA-N
- SMILES
- C\C(C)=C\C(O)=O
- LogP
- 1.35 · 1.35
- CAS Datenbank
- 541 · 541-47-9(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Butenoic acid, 3-methyl-(541-47-9)
- EPA chemische Informationen
- 2 · 2-Butenoic acid, 3-methyl- (541-47-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (21.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (78.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (46.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (78.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Butenoic acid, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 22-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10417
3,3-Dimethylacrylic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary
A mild to moderate skin and severe eye irritant; Causes dyspnea and lung changes in acute inhalation studies of rats; Human inhalation of 90 mg/m3 causes dyspnea; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS] See Methacrylic acid.
Hazard Classes and CategoriesSkin Corr. 1C (21.6%)；Skin Irrit. 2 (78.4%)；Eye Dam. 1 (46.8%)；STOT SE 3 (78.4%)
Regulatorische Informationen
Regulatory Information
Chemical: 2-Butenoic acid, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 22-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10417
3,3-Dimethylacrylic acid: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- F
- 21
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN3261
- hs_code
- 29161900
- RTECS-Nr.
- GQ5425000
- risk_code
- 37/38-41-34
- hazard_code
- Xi,C
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular；Membrane
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
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
General Manufacturing Information2-Butenoic acid, 3-methyl-: ACTIVE
Anwendungen
BeschreibungDie 3,3-Dimethylacrylsäure bildet farblose, wasserunlösliche Plättchen. Die Verbindung besitzt nur wissenschaftliches Interesse.
BeschreibungMay be prepared by the action of alkalis or bases on the ester of α-bromoisovaleric acid; by condensation of acetone with malonic acid or bromoacetic ester; by oxidation of mesityl oxide with sodium hypochlorite.
OccurrenceReported found in the rhizomes of Senecio kaempferi Seib.; the corresponding ester occurs naturally in waste wort. Also reported found in raspberries, wheat bread, cocoa, coffee, black tea, Arctic bramble, and green and roasted maté.
VerwendenChemical Intermediates.
Darstellung
synthetischeBy the action of alkalis or bases on the ester of α-bromoisovaleric acid; by condensation of acetone with malonic acid or bromoacetic ester; by oxidation of mesityl oxide with sodium hypochlorite.
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Ergänzende Hinweise
DefinitionChEBI: A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3.
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