Geranyl benzoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Geranyl benzoate |
| CAS number | 94-48-4 |
| COE number | 639 |
| JECFA number | 860 |
| Flavouring type | substances |
| FL No. | 09.767 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5353011 |
| IUPAC Name | [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate |
| InChI | InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+ |
| InChI Key | YDVXYTIIPGKIJP-NTCAYCPXSA-N |
| Canonical SMILES | CC(=CCCC(=CCOC(=O)C1=CC=CC=C1)C)C |
| Molecular Formula | C17H22O2 |
| Wikipedia | geranyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.361 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 329.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e I y C C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 258.162 |
| Exact Mass | 258.162 |
| XLogP3 | None |
| XLogP3-AA | 5.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9270 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7459 |
| P-glycoprotein Substrate | Non-substrate | 0.5167 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7672 |
| Inhibitor | 0.5725 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7611 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6579 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8443 |
| CYP450 2D6 Substrate | Non-substrate | 0.8672 |
| CYP450 3A4 Substrate | Substrate | 0.5437 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6193 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8297 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8945 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7292 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9039 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8506 |
| Non-inhibitor | 0.8314 | |
| AMES Toxicity | Non AMES toxic | 0.9223 |
| Carcinogens | Non-carcinogens | 0.6948 |
| Fish Toxicity | High FHMT | 0.9944 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.8182 |
| Biodegradation | Ready biodegradable | 0.9020 |
| Acute Oral Toxicity | III | 0.8611 |
| Carcinogenicity (Three-class) | Non-required | 0.5249 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.1768 | LogS |
| Caco-2 Permeability | 1.5161 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7449 | LD50, mol/kg |
| Fish Toxicity | -0.1475 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.3949 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Benzoate ester - Aromatic monoterpenoid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire