Basic information
- CAS
4417-80-5- Standard SMILES
C=C(C=O)C(C)C- InChIKey
QOUVUDUTJPGJNG-UHFFFAOYSA-N- Molecular formula
- C6H10O
- Average molar mass
- 98.14 g/mol
- Monoisotopic mass
- 98.07316494
Names & identifiers
- Preferred name
- 3-Methyl-2-methylenebutyraldehyde
- IUPAC
- 3-methyl-2-methylidenebutanal
- English name
- 3-methyl-2-methylenebutyraldehyde
- Molecular formula
- C6H10O
- Molecular weight
- 98.14
Names & synonyms
3-Methyl-2-methylenebutyraldehyde4417-80-53-methyl-2-methylidenebutanal0VRQ7LSC5DEINECS 224-578-02-isopropyl-2-propenal.ALPHA.-ISOPROPYLACROLEINButanal, 3-methyl-2-methylene-DTXSID70196060alpha-isopropylacroleinRefChem:503669DTXCID80118551
Show more names
2-Isopropylpropenal2-Isopropylacrylaldehyde2-Methylene-3-methylbutanal
224-578-02-ISOPROPYLACROLEIN3-methyl-2-methylenebutanalUNII-0VRQ7LSC5D3-methyl-2-methylene-butanalSCHEMBL723642SCHEMBL42163533-methyl-2-methylene-butyraldehyde
Database identifiers
- CAS
4417-80-5- PubChem CID
- 78131
- DTXSID
DTXSID70196060- UNII
- 0VRQ7LSC5D
- EC Number
- 224-578-0
- Nikkaji
- J205.795F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 82.2
Physicochemical properties
- Boiling point
- 105 · 105-106 °C
- Density
- 0.8389 g/cm3 · 0.8389 g/cm3
- FDA UNII
- 0 VRQ7LSC5D · 0VRQ7LSC5D
Safety & regulation
Hazard information
Peroxide Forming Chemical
3-Methyl-2-methylenebutyraldehyde
D*: Other compounds that may form peroxides
Bretherick's
Related reactions
8 records
Compound notes
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