Basic information
- CAS
84254-89-7- Standard SMILES
C/C=C(/C)C(=O)OCCC(C)CCC=C(C)C- InChIKey
UCFQYMKLDPWFHZ-NSIKDUERSA-N- Molecular formula
- C15H26O2
- Average molar mass
- 238.37 g/mol
- Monoisotopic mass
- 238.19328007
Overview
See also: Citronellyl tiglate (annotation moved to).
Names & identifiers
- Preferred name
- 3,7-Dimethyl-6-octenyl 2-methylisocrotonate
- IUPAC
- 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
- English name
- 3,7-dimethyl-6-octenyl 2-methylisocrotonate
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
84254-89-73,7-Dimethyl-6-octenyl 2-methylisocrotonateEINECS 282-535-1E-Citronellyl tiglate2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoateTiglic acid citronellyl esterSCHEMBL5596287DTXSID602739703,7-DIMETHYLOCT-6-EN-1-YL (2Z)-2-METHYLBUT-2-ENOATENS000894933,7-Dimethyl-6-octenyl (2E)-2-methyl-2-butenoate
Show more names
(Z)-2-Methyl-2-butenoic acid 3,7-dimethyl-6-octenyl ester
Crotonic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester, (2Z)-
Database identifiers
- CAS
84254-89-7- PubChem CID
- 5367752
- DTXSID
DTXSID60273970- EC Number
- 282-535-1
- Nikkaji
- J297.578E
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Boiling point
- 313.5 · 313.5±21.0 °C(Predicted)
- Density
- 0.893 · 0.893±0.06 g/cm3(Predicted)
- LogP
- 5.969 · 5.969 (est)
Chemistry & industry
Applications
OccurrenceReported found in geranium petiole oil India (3.93%), geranium stem oil India (1.88%), geranium leaf oil Rwanda (0.14%) and geranium leaf oil India (1.40%).
Suppliers2 total
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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