Citronellyl isobutyrate
PubChem CID: 60985
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| Compound Synonyms | Citronellyl isobutyrate, 97-89-2, PROPANOIC ACID, 2-METHYL-, 3,7-DIMETHYL-6-OCTENYL ESTER, Citronellyl 2-methylpropanoate, 3,7-Dimethyloct-6-enyl isobutyrate, FEMA No. 2313, 3,7-dimethyloct-6-enyl 2-methylpropanoate, 3,7-Dimethyl-6-octen-1-yl isobutyrate, 3,7-dimethyloct-6-en-1-yl 2-methylpropanoate, Isobutyric acid, 3,7-dimethyl-6-octenyl ester, 3,7-Dimethyl-6-octenyl isobutyrate, Citronellyl isobutanoate, 3,7-Dimethyl-6-octenyl methylpropionate, 3,7-Dimethyloct-6-en-1-yl isobutyrate, UNII-5RZR3JKW1P, 5RZR3JKW1P, EINECS 202-616-7, NSC 46148, 3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate, Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester, DTXSID7052652, Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl, AI3-33225, citronellyl iso-butyrate, NSC-46148, DTXCID4031225, FEMA 2313, CITRONELLYL ISOBUTYRATE [FCC], CITRONELLYL ISOBUTYRATE [FHFI], CITRONELLYL ISOBUTYRATE, (RS)-, CITRONELLYL ISOBUTYRATE, (+/-)-, 3,7-Dimethyl-6-octenyl 2-methylpropanoate, Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8CI), Citronellyl isobutyric acid, SCHEMBL133434, CHEBI:171867, NSC46148, Tox21_303859, LMFA07010817, MFCD00026443, AKOS024319238, 3,7-Dimethyloct-6-en-1-ylisobutyrate, Citronellyl isobutyrate, >=92%, FCC, CAS-97-89-2, NCGC00357124-01, AS-76037, DB-240387, DB-254259, Isobutyric acid,7-dimethyl-6-octenyl ester, NS00012115, 3,7-Dimethyl-6-octenyl 2-methylpropanoate #, Propanoic acid, 3,7-dimethyl-6-octenyl ester, E85258, Q27262794, 2-methylpropanoic acid 3,7-dimethyl-oct-6-en-1-ylester, 2-Methyl-propanoic acid 3,7-dimethyl-6-octen-1-yl ester, Propanoic acid,2-methyl-,3,7-dimethyl-6-octen-1-yl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC=CC)C)))))CCOC=O)CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Ceylon citronella oil. Flavouring ingredient. Citronellyl isobutyrate is found in herbs and spices. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-enyl 2-methylpropanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H26O2 |
| Inchi Key | ZGPPERKMXSGYRK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate, 3,7-Dimethyl-6-octen-1-yl isobutyrate, 3,7-Dimethyl-6-octenyl 2-methylpropanoate, 3,7-Dimethyl-6-octenyl isobutyrate, 3,7-Dimethyl-6-octenyl methylpropionate, 3,7-Dimethyloct-6-enyl isobutyrate, Citronellyl 2-methylpropanoate, Citronellyl isobutanoate, Citronellyl isobutyrate, FEMA 2313, Isobutyric acid, 3,7-dimethyl-6-octenyl ester, Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8CI), Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester, Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl, Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, Citronellyl isobutyric acid, Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8ci), citronellyl iso-butyrate, citronellyl isobutyrate, citronellyl-isobutyrate, citronnellyl isobutyrate |
| Substituent Name | Fatty alcohol ester, Monoterpenoid, Acyclic monoterpenoid, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Citronellyl isobutyrate |
| Kingdom | Organic compounds |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3 |
| Smiles | CC(C)C(=O)OCCC(C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758 - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1439 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699150 - 4. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232 - 5. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1651 - 6. Outgoing r'ship
FOUND_INto/from Skimmia Arborescens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279