Neryl isovalerate
PubChem CID: 6429039
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| Compound Synonyms | Neryl isovalerate, 3915-83-1, Neryl isovalerianate, Nerol isovalerate, Neryl 3-methylbutanoate, Neryl 3-methylbutyrate, FEMA No. 2778, (Z)-Geranyl isovalerate, Neryl beta-methylbutyrate, Isovaleric acid neryl ester, [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate, UNII-5RC970J93J, 5RC970J93J, EINECS 223-478-4, Fema 2778, Neryl .beta.-methyl butyrate, Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-, NERYL ISOVALERATE [FHFI], FEMA 2518, DTXSID80884022, 3,7-Dimethyl-2,6-octadienyl isovalerate, (Z)-, 3,7-Dimethyl-2-cis-6-octadien-1-yl isovalerate, Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)-, Butanoic acid, 3-methyl-, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester, 3,7-Dimethyl-2,6-octadien-1-yl isopentanoate, cis-, 3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, (Z)-, 3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, cis-, 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, ISOVALERATE, (Z)-, 3,7-Dimethyl-isovalerate(E)-2,6-Octadien-1-ol, (Z)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, WE(8:2(2Z,6E)(3Me,7Me)/4:0(3Me)), (2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, 3,7-Dimethyl-2,6-octadienyl ester(E)-Isovaleric acid, ((2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL) 3-METHYLBUTANOATE, Neryl beta-methyl butyrate, Neryl isovalerate, >=92%, Geranyl 3-methylbutanoic acid, SCHEMBL1532537, DTXCID501023496, Butanoic acid, 3-methyl-, (2Z)-3,7-dimethyl-2,6-octadienyl ester, LMFA07010625, Q27262779, (Z)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoic acid, (Z)-3,7- DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE, (Z)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE, CIS-3,7- DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE, CIS-3,7-DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE, 223-478-4 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of various plant subspecies including kumquat peel oil and lovage leaf and root. Flavouring ingredient. Geranyl 3-methylbutanoate is found in citrus, herbs and spices, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| 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] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOUKTGNMIRUIQN-ZROIWOOFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.615 |
| Rotatable Bond Count | 8.0 |
| State | Liquid |
| Logd | 4.56 |
| Synonyms | (2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, 2,6-Octadien-1-ol, 3,7-dimethyl-, isovalerate, (E)-, FEMA 2518, Geranyl 3-methylbutanoate, Geranyl isopentanoate, Geranyl isovalerate, Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, trans-3,7-Dimethyl-2,6-octadienyl isopentanoate, Geranyl 3-methylbutanoic acid, 3,7-Dimethyl-2,6-octadienyl ester(e)-isovaleric acid, 3,7-Dimethyl-isovalerate(e)-2,6-octadien-1-ol, (Z)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoic acid |
| Compound Name | Neryl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -4.1289002 |
| Inchi | InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9- |
| Smiles | CC(C)CC(=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 Acer Caesium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:npass_chem_all