3-Methyl-3-butenyl butanoate
Basic information
- CAS
54702-13-5- Standard SMILES
C=C(C)CCOC(=O)CCC- InChIKey
QXWHISNFDZLFAV-UHFFFAOYSA-N- Molecular formula
- C9H16O2
- Average molar mass
- 156.22 g/mol
- Monoisotopic mass
- 156.11502975
Names & identifiers
- Preferred name
- 3-Methyl-3-butenyl butanoate
- IUPAC
- 3-methylbut-3-enyl butanoate
- English name
- 3-METHYLBUT-3-EN-1-YLBUTYRATE
- Molecular formula
- C9H16O2
- Molecular weight
- 156.22
Names & synonyms
3-methyl-3-butenyl butanoate3-methylbut-3-enyl butanoate3-Methylbut-3-en-1-yl butyrateE24U5Z23L8Butanoic acid, 3-methyl-3-butenyl esterButanoic acid, 3-methyl-3-buten-1-yl esterDTXSID00423912RefChem:94754DTXCID20374750QXWHISNFDZLFAV-UHFFFAOYSA-N54702-13-5UNII-E24U5Z23L8
Show more names
isoprenyl butyrate3-METHYLBUT-3-EN-1-YLBUTYRATE
3-METHYLBUT-3-EN-1-YL BUTANOATE3-methyl-3-butenyl butyrateSCHEMBL35040033-methyl-3-buten-1-yl butyrate3-methyl-but-3-en-1-yl butanoateNS00124860
Database identifiers
- CAS
54702-13-5- PubChem CID
- 6429316
- DTXSID
DTXSID00423912- UNII
- E24U5Z23L8
- Nikkaji
- J613.792J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 192.842 · 192.842±19.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.89 · 0.890±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- FLAVIS Number
- 9.897 · 09.897 | 3-Methylbut-3-en-1-yl butyrate
- LogP
- 2.976 · 2.976 (est)
- FDA UNII
- 24 U5Z23L8 · E24U5Z23L8
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
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Compound notes
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