Neryl butyrate
PubChem CID: 5352162
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Neryl butyrate, 999-40-6, Neryl butanoate, Nonyl n-butyrate, [(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate, FEMA No. 2774, Neryl butyrate (natural), Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester, UNII-83580OVF8U, Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester, 83580OVF8U, EINECS 213-660-1, NERYL BUTYRATE [FHFI], (Z)-3,7-Dimethyl-2,6-octadienyl butyrate, FEMA 2774, 3,7-Dimethyl-2,6-octadienyl butanoate, cis-, 3,7-Dimethyl-2,6-octadienyl butyrate, (Z)-, DTXSID60883634, 3,7-Dimethyl-2,6-octadienyl butanoate, (Z)-, Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, Z)-, Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-, BUTANOIC ACID, 3,7-DIMETHYL-2,6-OCTADIENYL ESTER, (Z)-, WE(8:2(2Z,6E)(3Me,7Me)/4:0), ((2Z)-3,7-dimethylocta-2,6-dienyl) butanoate, starbld0009582, Fema2774, Neryl butyrate, >=90%, SCHEMBL560282, CHEBI:171774, DTXCID601023144, LMFA07010626, AKOS015839530, AS-56524, (Z)-3,7-dimethylocta-2,6-dienyl butyrate, cis-3,7-Dimethyl-2,6-octadienyl butanoate, DB-321112, (Z)-3,7-Dimethyl-2,6-octadienyl butanoate, D93201, (Z)-3,7-Dimethylocta-2,6-dien-1-yl butyrate, 3,7-Dimethyl-2,6-octadienyl ester(Z)-Butyric acid, 3,7-Dimethyl-2,6-octadienyl esterZ)-Butanoic acid, 3,7-Dimethyl-2,6-octadienyl ester(Z)-Butanoic acid, Q27269405, CIS-3,7-DIMETHYL-2,6-OCTADIEN-1-YL BUTANOATE, 213-660-1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Found in citrus peel oils, kumquat peel oil, celery leaves/stalks, tomato, yellow passion fruit, lavender oil and other essential oils. Flavouring agent |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty alcohol esters |
| Molecular Formula | C14H24O2 |
| Inchi Key | ZSBOMYJPSRFZAL-RAXLEYEMSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | (2E)-3,7-Dimethyl-2,6-octadienyl butyrate, (Z)-3,7-Dimethyl-2,6-octadienyl butanoate, (Z)-3,7-Dimethyl-2,6-octadienyl butyrate, 2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)-, 3,7-Dimethyl-2,6-octadien-1-yl butanoate, trans-, 3,7-Dimethyl-2,6-octadienyl butanoate, (E)-, 3,7-Dimethyl-2,6-octadienyl butyrate, (E)-, 3,7-Dimethyl-2,6-octadienyl ester(Z)-butanoic acid, 3,7-Dimethyl-2,6-octadienyl ester(Z)-butyric acid, 3,7-Dimethyl-2,6-octadienyl esterz)-butanoic acid, Butanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, Butanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester, Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, Butyric acid geranyl ester, Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, cis-3,7-Dimethyl-2,6-octadienyl butanoate, FEMA 2512, Geraniol butyrate, Geranyl butanoate, Geranyl butyrate, Geranyl n-butyrate, N-butyric acid, geranyl ester, Neryl n-butyrate, trans-3,7-Dimethyl-2,6-octadien-1-yl butyrate, Neryl butyric acid, Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester, Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester, FEMA 2774, Neryl butanoate, Nonyl N-butyrate, (Z)-3,7-Dimethyl-2,6-octadienyl butyric acid, Geranyl butyric acid |
| Compound Name | Neryl butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Inchi | InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10- |
| Smiles | CCCC(=O)OC/C=C(/C)\CCC=C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty alcohol esters |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all