| Common Name |
2-Ethoxynaphthalene
| Description |
2-Ethoxynaphthalene is a flavouring ingredient2-Ethoxynaphthalene belongs to the family of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29688 (2-Ethoxynaphthalene)
| Synonyms |
| Value |
Source |
2-Ethoxy-naphthaleneHMDB
2-Naphthol ethyl etherHMDB
b-Naphthyl ethyl etherHMDB
beta-EthoxynaphthaleneHMDB
beta-Naphthol ethyl etherHMDB
beta-Naphthyl ethyl etherHMDB
BromeliaHMDB
Ethyl 2-naphthyl etherHMDB
Ethyl beta-naphtholateHMDB
Ethyl beta-naphthyl etherHMDB
Ethyl-beta-napthyletherHMDB
FEMA 2768HMDB
Nerolin IIHMDB
Nerolin newHMDB
NerolineHMDB
| Chemical Formlia |
C12H12O
| Average Molecliar Weight |
172.2231
| Monoisotopic Molecliar Weight |
172.088815006
| IUPAC Name |
2-ethoxynaphthalene
| Traditional Name |
bromelia
| CAS Registry Number |
93-18-5
| SMILES |
CCOC1=CC2=C(C=CC=C2)C=C1
| InChI Identifier |
InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
| InChI Key |
GUMOJENFFHZAFP-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Naphthalenes
| Direct Parent |
Naphthalenes
| Alternative Parents |
Alkyl aryl ethers
Hydrocarbon derivatives
| Substituents |
Naphthalene
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound
| Molecliar Framework |
Aromatic homopolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point37.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.022 mg/mLALOGPS
logP3.75ALOGPS
logP3.16ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.72 m3·mol-1ChemAxon
Polarizability19.82 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000874
| KNApSAcK ID |
Not Available
| Chemspider ID |
6862
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29688
| Metagene Link |
HMDB29688
| METLIN ID |
Not Available
| PubChem Compound |
7129
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: NSC5844
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 20478037