Standard Compound Records

Database Entry: cq_09527

2D-Structure

3D-Structure

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Basic Information

Name:Azulene
Synonyms:Azulene;275-51-4;AZULENE;Azunamic;Bicyclo(5.3.0)-1,3,5,7,9-decapentaene;Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene;Bicyclo(5.3.0)decapentaene;Cyclopentacycloheptene;EINECS 205-993-6;NSC 89248;azulene
Molecular Weight:128.17052
Formula:C10H8
CAS:275-51-4;275-51-4 275-51-4
Isomeric SMILES:C1=CC=C2C=CC=C2C=C1
Canonical SMILES:C1=CC=C2C=CC=C2C=C1
InChI:InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
Experimental Water Solubility:
Predicted Water Solubility:50.2 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.20 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C13392
PubChem SID:152422
PubChem CID:9231
ChemIDplus:000275514
CHEBI:31249
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
1C39610,11,111129.5N_AN_A136.9
2C31079,13,222129.5N_AN_A122.6
3C31179,14,332129.5N_AN_A122.6
4C312815,16,444137.0N_AN_A136.9
5C313910,17,555134.0N_AN_A136.4
6C314911,18,665134.0N_AN_A136.4
7C3151012,17,777128.0N_AN_A118.1
8C3161012,18,887128.0N_AN_A118.1
9C4171113,15,1899140.5N_AN_A140.2
10C4181114,16,17109140.5N_AN_A140.2
11H119N_AN_A7.52N_AN_AN_A
12H2210N_AN_A7.12N_AN_AN_A
13H3211N_AN_A7.12N_AN_AN_A
14H4312N_AN_A7.9N_AN_AN_A
15H5413N_AN_A8.31N_AN_AN_A
16H6414N_AN_A8.31N_AN_AN_A
17H7515N_AN_A7.38N_AN_AN_A
18H8516N_AN_A7.38N_AN_AN_A

Mass Spectra related

C12N14 Mass data:128.062600257
C13N14 Mass data:138.096148635
C12N15 Mass data:128.062600257
C13N15 Mass data:138.096148635

Miscellanea

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