1-Methylnaphthalene
PubChem CID: 7002
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| Compound Synonyms | 1-METHYLNAPHTHALENE, 90-12-0, METHYLNAPHTHALENE, alpha-Methylnaphthalene, 1321-94-4, Naphthalene, methyl-, Naphthalene, 1-methyl-, 1-methyl-naphthalene, 1-Methylnapththalene, alpha-methyl naphthalenes, FEMA No. 3193, FEMA Number 3193, Methyl naphthalene, .alpha.-Methylnaphthalene, Naphthalene, alpha-methyl-, 1-Methyl naphthalene, Methyl-1-naphthalene, CCRIS 6151, HSDB 5268, methyl-naphthalene, NSC 3574, EINECS 201-966-8, UNII-E7SK1Y1311, DTXSID9020877, CHEBI:50717, MECHINAFU H, METHYNAPH H, naphthalene, 1-methyl, AI3-15378, alpha-methyl-naphthalene, E7SK1Y1311, NSC-3574, MFCD00004034, DTXCID30877, CHEMBL383808, EC 201-966-8, 1-METHYLNAPHTHALENE [FHFI], 1-METHYLNAPHTHALENE [HSDB], 1-Methylnaphthalene, analytical standard, CAS-90-12-0, 1-Methylnaphthalene Solution in Toluene, 100ug/mL, 1Methylnaphthalene, 1-methylnaphtalene, a-methylnaphthalene, alpha-Methylnaftalen, Naphthalene, 1-methyl-, 1-Methylnaphthalene, Mechinafu H, Methynaph H, NSC 3574, a-Methylnaphthalene, a-methyl-naphthalene, alphamethylnaphthalene, Naphthalene, 1methyl, Naphthalene, alphamethyl, Naphthalene, alpha-methyl, bmse000531, 1-Methylnaphthalene, 95%, 1-Methylnaphthalene, 96%, MLS001050152, BIDD:ER0662, 1-Methylnaphthalene, >=95%, WLN: L66J B1, FEMA 3193, DTXSID10225161, NSC3574, Tox21_201768, Tox21_300339, BDBM50159279, STL283953, AKOS000120012, MSK000683-100T, NCGC00091700-01, NCGC00091700-02, NCGC00091700-03, NCGC00254488-01, NCGC00259317-01, AS-88435, PD124014, SMR001216533, 1ST000683-100T, DB-049234, DB-078596, M0371, NS00002590, EN300-19783, 1-Methylnaphthalene 10 microg/mL in Cyclohexane, 1-Methylnaphthalene 10 microg/mL in Acetonitrile, A843450, Q161656, Z104475342, Flavor and Extract Manufacturers' Association Number 3193, 1-Methylnaphthalene, TraceCERT(R), certified reference material, 201-966-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | Ccccccc6cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Naphthalenes |
| Description | Flavouring ingredient. 1-Methylnaphthalene is found in black walnut. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P11509, P20852, P00352, P04150, Q03181, P51449, P10275 |
| Iupac Name | 1-methylnaphthalene |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208, NPT240, NPT94 |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPUYECUOLPXSFR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -5.547 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 4.173 |
| Synonyms | &alpha, -methylnaphthalene, 1-Methyl naphthalene, 1-Methyl-naphthalene, a-Methylnaphthalene, Alpha-methyl naphthalenes, alpha-Methyl-naphthalene, Alpha-methylnaphthalene, FEMA 3193, Methyl naphthalene, Methyl-1-naphthalene, Methyl-naphthalene, Naphthalene, 1-methyl-, Naphthalene, alpha-methyl-, Naphthalene, methyl-, Naphthalene, methyl-, homopolymer, Polymethylnaphthalene, α-methylnaphthalene, alpha-Methylnaphthalene, Α-methylnaphthalene, alpha-Methyl naphthalenes, 1-methylnaphthalene |
| Substituent Name | Naphthalene, Nitrotoluene, Polycyclic hydrocarbon, Hydrocarbon, Aromatic homopolycyclic compound |
| Esol Class | Soluble |
| Compound Name | 1-Methylnaphthalene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8324734727272727 |
| Inchi | InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 |
| Smiles | CC1=CC=CC2=CC=CC=C12 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthalenes |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 7. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all