Standard Compound Records

Database Entry: cq_10058

2D-Structure

3D-Structure

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Basic Information

Name:1,6-Dimethylnaphthalene
Synonyms:1,6-Dimethylnaphthalene;1,6-DIMETHYLNAPHTHALENE;575-43-9;AI3-17608;EINECS 209-385-1;HSDB 6024;NSC 52966;Naphthalene, 1,6-dimethyl-;Naphthalene, 1,6-dimethyl- (8CI)(9CI);1,6-dimethylnaphthalene
Molecular Weight:156.22368
Formula:C12H12
CAS:575-43-9
Isomeric SMILES:CC1=CC2=C(C=C1)C(=CC=C2)C
Canonical SMILES:CC1=CC2=C(C=C1)C(=CC=C2)C
InChI:InChI=1/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:0.9 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.26 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14217
PubChem SID:154630
PubChem CID:11328
ChemIDplus:000575439
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1231921,7,8,91124.7N_AN_AN_A
2C1242022,10,11,122222.6N_AN_AN_A
3C313916,14,133126.5N_AN_AN_A
4C3161213,22,444123.0N_AN_AN_A
5C3141013,19,255126.0N_AN_AN_A
6C3171315,21,566125.0N_AN_AN_A
7C3151117,20,377123.5N_AN_AN_A
8C3181421,19,688128.0N_AN_AN_A
9C4211723,17,1899135.5N_AN_AN_A
10C4221824,16,201010134.5N_AN_AN_A
11C4191514,18,201111133.5N_AN_AN_A
12C4201615,22,191212130.5N_AN_AN_A
13H7723N_AN_A2.35N_AN_AN_A
14H8723N_AN_A2.35N_AN_AN_A
15H9723N_AN_A2.35N_AN_AN_A
16H10824N_AN_A2.32N_AN_AN_A
17H11824N_AN_A2.32N_AN_AN_A
18H12824N_AN_A2.32N_AN_AN_A
19H1113N_AN_A7.18N_AN_AN_A
20H4416N_AN_A7.06N_AN_AN_A
21H2214N_AN_A7.48N_AN_AN_A
22H5517N_AN_A7.17N_AN_AN_A
23H3315N_AN_A7.71N_AN_AN_A
24H6618N_AN_A7.96N_AN_AN_A

Mass Spectra related

C12N14 Mass data:156.093900385
C13N14 Mass data:168.134158439
C12N15 Mass data:156.093900385
C13N15 Mass data:168.134158439

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: