| Common Name |
2-Methyl-1,3-cyclohexadiene
| Description |
2-Methyl-1,3-cyclohexadiene is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-Methyl-1,3-cyclohexadiene belongs to the family of Aliphatic Homomonocyclic Compounds. These are aliphatic compounds that contain only one ring, where all the ring members are carbon atoms (not C and not H).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32395 (2-Methyl-1,3-cyclohexadiene)
| Synonyms |
| Value |
Source |
1,3-Cyclohexadiene, 3-methylHMDB
4,5-DihydrotolueneHMDB
| Chemical Formlia |
C7H10
| Average Molecliar Weight |
94.1543
| Monoisotopic Molecliar Weight |
94.07825032
| IUPAC Name |
2-methylcyclohexa-1,3-diene
| Traditional Name |
1,3-cyclohexadiene, 2-methyl-
| CAS Registry Number |
1489-57-2
| SMILES |
CC1=CCCC=C1
| InChI Identifier |
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
| InChI Key |
XMWINMVFKPHMJB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as cyclic olefins. These are olefins that contain at least one ring in their structure.
| Kingdom |
Organic compounds
| Super Class |
Hydrocarbons
| Class |
Olefins
| Sub Class |
Cyclic olefins
| Direct Parent |
Cyclic olefins
| Alternative Parents |
Not Available
| Substituents |
Cyclic olefin
Aliphatic homomonocyclic compound
| Molecliar Framework |
Aliphatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.36 mg/mLALOGPS
logP2.64ALOGPS
logP2.19ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.12 m3·mol-1ChemAxon
Polarizability11.65 Å3ChemAxon
Number of Rings1ChemAxon
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 |
FDB009823
| KNApSAcK ID |
Not Available
| Chemspider ID |
66519
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32395
| Metagene Link |
HMDB32395
| METLIN ID |
Not Available
| PubChem Compound |
73885
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Iohexol
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 17000864
