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Basic information
- CAS
72779-06-7- Standard SMILES
CC(C)=CCOC(=O)C=C(C)C- InChIKey
CBERZXRMIOEKPW-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Names & identifiers
- Preferred name
- 3-Methyl-2-butenyl 3-methyl-2-butenoate
- IUPAC
- 3-methylbut-2-enyl 3-methylbut-2-enoate
- English name
- 3-methyl-2-butenyl 3-methyl-2-butenoate
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
Prenyl senecioate72779-06-73-methylbut-2-enyl 3-methylbut-2-enoate2-Butenoic acid, 3-methyl-, 3-methyl-2-butenyl ester3-Methyl-2-butenyl 3-methyl-2-butenoateEINECS 276-828-3DTXSID70725932-Butenoic acid, 3-methyl-, 3-methyl-2-buten-1-yl esterRefChem:503657DTXCID9047338276-828-33-METHYLBUT-2-EN-1-YL 3-METHYLBUT-2-ENOATE
Show more names
3-Methyl-2-butenoic acid 3-methyl-2-butenyl ester
3-Methyl-2-butenoic acid, 3-methylbut-2-enyl esterSCHEMBL3317341NS00037403
Database identifiers
- CAS
72779-06-7- PubChem CID
- 166302
- DTXSID
DTXSID7072593- EC Number
- 276-828-3
- Nikkaji
- J296.376K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Boiling point
- 99 · 99-100 °C(Press: 12 Torr)
- Density
- 0.914 · 0.914±0.06 g/cm3(Predicted)
- Odor
- 100 % · at 100.00 %. warm herbal green chervil
- Odor Type
- herbal
- LogP
- 3.003 · 3.003 (est)
- EPA Substance Registry System
- 2 · 2-Butenoic acid, 3-methyl-, 3-methyl-2-butenyl ester (72779-06-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Suppliers1 total
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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