Completing data — usually done within a minute
Basic information
- CAS
1115-11-3- Standard SMILES
CC=C(C)C=O- InChIKey
ACWQBUSCFPJUPN-UHFFFAOYSA-N- Molecular formula
- C5H8O
- Average molar mass
- 84.12 g/mol
- Monoisotopic mass
- 84.05751488
Overview
(2E/Z)-2-methyl-2-butenal has been reported in Camellia sinensis, Angelica gigas, and other organisms with data available.
Names & identifiers
- Preferred name
- 2-Methyl-2-butenal
- IUPAC
- 2-methylbut-2-enal
Names & synonyms
2-methylbut-2-enal2-METHYL-2-BUTENAL1115-11-3DTXSID00859414RefChem:910039DTXCID708097292-methyl-but-2-enal100365-71-7Crotonaldehyde, 2-methyl-Butenal, 2-methyl-(e)-2-methyl-2-butenaltrans-2,3-Dimethylacrolein
Show more names
trans-2-MethylcrotonaldehydeSCHEMBL258721SCHEMBL263323Butenal, 2-methyl- (9CI)SCHEMBL17581097SCHEMBL27751089SB85396DB-051666
Database identifiers
- CAS
1115-11-3- PubChem CID
- 10336
- DTXSID
DTXSID00859414
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 72
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aldehydes
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.868-0.873 (20 °C)
Solubility
Slightly soluble in water; soluble in ether and most oils
soluble (in ethanol)
Boiling Point117-118 °C
Refractive Index1.445-1.450
Physical DescriptionColourless liquid; penetrating, powerful green ethereal aroma
Safety & regulation
Hazard information
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] See Crotonaldehyde.
Chemistry & industry
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Suppliers30 total
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
杭州药睿易成生物医药有限公司18072846723 · [email protected]
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湖北实顺生物科技有限公司027-59223025 15107168801 · [email protected]
Related reactions
11 records
Compound notes
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