3-Methyl-2-butenal
Grundinformationen
- CAS
107-86-8- Standard-SMILES
CC(C)=CC=O- InChIKey
SEPQTYODOKLVSB-UHFFFAOYSA-N- Summenformel
- C5H8O
- Durchschnittliche Molmasse
- 84,12 g/mol
- Monoisotopische Masse
- 84,05751487
Überblick
3-methylbut-2-enal is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It is functionally related to a 3-methylbut-2-enoic acid.
Namen und Bezeichner
- Bevorzugter Name
- 3-Methyl-2-butenal
- IUPAC
- 3-methylbut-2-enal
- Lokaler Name
- 3-Methyl-2-butenal
- Englischer Name
- 3-Methyl-2-butenal
- Summenformel
- C5H8O
- Molmasse
- 84.12
Namen und Synonyme
3-Methyl-2-butenal3-Methylbut-2-enal107-86-8Senecialdehyde3-Methylcrotonaldehyde3,3-DimethylacroleinSenecioaldehyde2-BUTENAL, 3-METHYL-Crotonaldehyde, 3-methyl-beta-Methylcrotonaldehydebeta,beta-Dimethylacrolein3,3-Dimethyl-acrylaldehyde
Weitere Namen anzeigen
PRENALFEMA 36463-methyl-but-2-enal-2-butenaL3-methyl-2-butena
beta,beta-Dimethylacrylic aldehydeFEMA No. 3646DTXSID80296062JZ2B60W76NSC-149164DTXCID509606CHEBI:15825RefChem:884868
Datenbank-Bezeichner
- CAS
107-86-8- PubChem CID
- 61020
- DTXSID
DTXSID8029606- ChEMBL
CHEMBL453815- ChEBI
CHEBI:15825- UNII
- 2JZ2B60W76
- EC Number
- 203-527-6
- Nikkaji
- J9.338F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 68
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aldehydes
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (3-Methyl-2-butenal) -> IFRA transparency List
LogP0.53
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.9 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01
0.870-0.875
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Solubility in water, g/100ml at 20 °C: 11 (good)
Slightly soluble in water; soluble in fats
soluble (in ethanol)
Flash Point37 °C
Boiling Point
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1699 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H226: Flammable liquid and vapor [Warning Flammable liquids]
Gefahrenhinweise
Regulatory Information
Chemical: 2-Butenal, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 3-methyl-2-butenal (EC: 203-527-6)
2-Butenal, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Butenal, 3-methyl-: Environment tier I assessment
Fire HazardsFlammable. Above 37 °C explosive vapour/air mixtures may be formed.
Hazards Summary
A mucous membrane irritant; May have narcotic effects at high concentration; [Merck Index] Corrosive to skin and eyes; A respiratory tract irritant; Inhalation of high concentrations can cause lowering of consciousness; May cause skin sensitization; Chronic exposure may cause tissue lesions in the respiratory tract; Can be absorbed through skin; [ICSC] Safe when used as a flavoring agent in food; [JECFA] Causes burns; May cause skin sensitization; Harmful by ingestion and inhalation; [OECD SIDS: IUCLID Data Set] An irritant that may cause serious eye injury; May cause skin sensitization; Harmful by ingestion and inhalation; [Alfa Aesar MSDS]
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA] Used to make citral and other chemicals and for the reconstitution of essential oils and other natural products; [OECD SIDS: IUCLID Data Set]
Use Classification
Fragrance Ingredients
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-Butenal, 3-methyl-: ACTIVE
Anwendungen
Beschreibung3-Methyl-2-butenal has an almond odor.
Verwenden3-Methyl-2-butenal is used in small quantities as food flavor in alcoholic beverages, chewing gums, confection frosting, frozen dairy, fruit ice, gelatin pudding, hard and soft candy and jam jelly. Used in daily flavor, and cosmetic flavor in perfumes. A starting material for the synthesis of vitamin A.
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Vorgelagerte Rohstoffe
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