Standard Compound Records

Database Entry: cq_03869

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Fluoren-9-one;9-Fluorenone
Synonyms:Fluoren-9-one;9-Fluorenone;486-25-9;9-Oxofluorene;9H-Fluoren-9-one;AI3-00858;CCRIS 593;Diphenylene ketone;EINECS 207-630-7;FLUORENONE;HSDB 5490;NSC 5181;fluoren-9-one
Molecular Weight:180.20202
Formula:C13H8O
CAS:486-25-9
Isomeric SMILES:C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
Canonical SMILES:C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
InChI:InChI=1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
Experimental Water Solubility:
Predicted Water Solubility:25.3 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.58 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.45 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06712
PubChem SID:153495
PubChem CID:10241
ChemIDplus:000486259
CHEBI:17922
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0390|
BMRB ID:|9_fluorenone|

NMR related

MMCD Experimental_NMR: expnmr_00544 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312710,16,311133.0N_AN_A134.7
2C313711,17,421133.0N_AN_A134.7
3C310612,14,133127.5N_AN_A129.1
4C311613,15,243127.5N_AN_A129.1
5C316912,21,755127.5N_AN_A120.3
6C317913,22,865127.5N_AN_A120.3
7C314810,19,577131.0N_AN_A124.3
8C315811,20,687131.0N_AN_A124.3
9C4211216,22,1999144.0N_AN_A144.3
10C4221217,21,20109144.0N_AN_A144.3
11C4191114,21,181111139.5N_AN_A134.2
12C4201115,22,181211139.5N_AN_A134.2
13C4181019,20,91313192.5N_AN_A193.7
14O95181414N_AN_AN_AN_A
15H3212N_AN_A7.68N_AN_A7.46
16H4213N_AN_A7.68N_AN_A7.46
17H1110N_AN_A7.63N_AN_A7.27
18H2111N_AN_A7.63N_AN_A7.27
19H7416N_AN_A8.44N_AN_A7.49
20H8417N_AN_A8.44N_AN_A7.49
21H5314N_AN_A8.34N_AN_A7.63
22H6315N_AN_A8.34N_AN_A7.63

Mass Spectra related

C12N14 Mass data:180.057514879
C13N14 Mass data:193.10112777
C12N15 Mass data:180.057514879
C13N15 Mass data:193.10112777

Miscellanea

Order_Status:DONE
Organism:bbr; bja; bpe; estu; etae; map; aau; azo; bxe; fal; ko; msm; pen; reh; rha; bbt
Location:Fridge C UW Box 5 B3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: