Standard Compound Records

Database Entry: cq_00984

2D-Structure

3D-Structure

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Basic Information

Name:Indanone;Hydrindone;1-Indanone
Synonyms:Indanone;Hydrindone;1-Indanone;1-Indone;1H-Inden-1-one, 2,3-dihydro-;2,3-Dihydro-1H-inden-1-one;83-33-0;AI3-11798;EINECS 201-470-1;INDANONE;Indan-1-one;Indanone (VAN);NSC 2581;alpha-Hydrindone;alpha-Indanone;indan-1-one;2,3-dihydroinden-1-one
Molecular Weight:132.15922
Formula:C9H8O
CAS:83-33-0
Isomeric SMILES:C1CC(=O)C2=CC=CC=C21
Canonical SMILES:C1CC(=O)C2=CC=CC=C21
InChI:InChI=1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
Experimental Water Solubility:
Predicted Water Solubility:1650 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.11 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01504
PubChem SID:149718
PubChem CID:6735
ChemIDplus:000083330
CHEBI:17404
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0395|
BMRB ID:|indanone|

NMR related

MMCD Experimental_NMR: expnmr_00520 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311910,13,211133.0N_AN_A134.3
2C310811,12,122126.0N_AN_A127.3
3C3131111,16,433127.5N_AN_A126.7
4C3121010,15,344128.5N_AN_A123.3
5C2181617,16,7,85529.9N_AN_A25.6
6C2171518,14,5,66636.2N_AN_A36.0
7C4161413,18,1577155.5N_AN_A154.9
8C4151312,16,1488137.0N_AN_A136.9
9C4141217,15,999206.0N_AN_A206.2
10O97141010N_AN_AN_AN_A
11H7618N_AN_A3.06N_AN_A3.10
12H8618N_AN_A3.06N_AN_A3.10
13H5517N_AN_A2.57N_AN_A2.64
14H6517N_AN_A2.57N_AN_A2.64
15H2211N_AN_A7.69N_AN_A7.54
16H1110N_AN_A7.19N_AN_A7.32
17H4413N_AN_A7.2N_AN_A7.45
18H3312N_AN_A7.9N_AN_A7.70

Mass Spectra related

C12N14 Mass data:132.057514879
C13N14 Mass data:141.087708419
C12N15 Mass data:132.057514879
C13N15 Mass data:141.087708419

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 2 C3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: