Neryl isobutyrate
PubChem CID: 5365991
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| Compound Synonyms | Neryl isobutyrate, 2345-24-6, Geranyl 2-methylpropanoate, FEMA No. 2775, Neryl isobutyrate (natural), Propanoic acid, 2-methyl-, (2Z)-3,7-dimethyl-2,6-octadienyl ester, Neryl 2-methylpropanoate, cis-, Propanoic acid, 2-methyl-, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester, EINECS 219-061-1, cis-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate, M9941BHL2O, 3,7-Dimethyl-2,6-octadienyl isobutyrate, (Z)-, 3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, cis-, 3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (Z)-, Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-, NERYL ISOBUTYRATE [FHFI], (Z)-2-Methylpropanoic acid 3,7-dimethyl-2,6-octadienyl ester, DTXSID30883828, geranyl isobutanoate, Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-, Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)-, [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate, (2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate, Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester, 3,7-Dimethyl-2,6-octadienyl isobutyrate, trans-3-7-Dimethyl-2,6-octadienyl isobutyrate, ((2Z)-3,7-dimethylocta-2,6-dienyl) 2-methylpropanoate, UNII-M9941BHL2O, Neryl iso-butyrate, geranyl iso-butyrate, neryl methylpropanoate, SCHEMBL1532475, FEMA 2513, CHEBI:171784, DTXCID801023314, LMFA07010895, AKOS024319236, AS-75605, Neryl isobutyrate, >=97%, stabilized, FG, CS-0449872, NS00124026, (E)-3,7-Dimethyl-2,6-octadienyl isobutyrate, E79175, (Z)-3,7-dimethylocta-2,6-dien-1-yl isobutyrate, 3,7-Dimethyl-isobutyratetrans-2,6-Octadien-1-ol, 2-cis-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate, trans-3,7-dimethyl-2,6-octadien-1-yl isobutyrate, (2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (E)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, Q27283713, (2E)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate #, 3,7-Dimethyl-2,6-octadienyl estertrans-Isobutyric acid, trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-(8CI), Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, trans-, Propanoic acid,2-methyl-,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester, Propionic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, trans-, 219-061-1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Flavouring ingredient. Geranyl 2-methylpropanoate is found in wild carrot and carrot. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Molecular Formula | C14H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGJYXQFXLSCKTP-LCYFTJDESA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.004 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.965 |
| Synonyms | (2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, 2,6-Octadien-1-ol, 3,7-dimethyl-, isobutyrate, trans-, 3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, trans-, 3,7-Dimethyl-2,6-octadien-1-yl isobutyrate, trans-, 3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (E)-, 3,7-Dimethyl-2,6-octadienyl isobutyrate, 3,7-Dimethyl-2,6-octadienyl isobutyrate, (E)-, FEMA 2513, Geranyl 2-methylpropanoate, Geranyl isobutanoate, Geranyl isobutyrate, Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester, Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-, Neryl iso-butyrate, trans-3-7-Dimethyl-2,6-octadienyl isobutyrate, Geranyl 2-methylpropanoic acid, (e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (e)-3,7-Dimethyl-2,6-octadienyl isobutyrate, 3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acid, 3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-ol, Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl ester, trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate |
| Compound Name | Neryl isobutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.9693327999999997 |
| Inchi | InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9- |
| Smiles | CC(C)C(=O)OC/C=C(/C)\CCC=C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty alcohol esters |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all