Standard Compound Records

Database Entry: cq_04658

2D-Structure

3D-Structure

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Basic Information

Name:2-Indanone
Synonyms:2-Indanone;1,3-Dihydro-2H-inden-2-one;2-INDANONE;2H-Inden-2-one, 1,3-dihydro-;4-07-00-01002 (Beilstein Handbook Reference);615-13-4;AI3-39163;BRN 0636550;EINECS 210-410-3;Indan-2-one;indan-2-one;1,3-dihydroinden-2-one
Molecular Weight:132.15922
Formula:C9H8O
CAS:615-13-4
Isomeric SMILES:C1C(=O)CC2=CC=CC=C21
Canonical SMILES:C1C(=O)CC2=CC=CC=C21
InChI:InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
Experimental Water Solubility:
Predicted Water Solubility:5330 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.42 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07727
PubChem SID:155294
PubChem CID:11983
ChemIDplus:000615134
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0402|
BMRB ID:|2_indanone|

NMR related

MMCD Experimental_NMR: expnmr_00537 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310511,12,111127.5N_AN_A127.2
2C311510,13,221127.5N_AN_A127.2
3C312610,15,333129.0N_AN_A124.8
4C313611,16,443129.0N_AN_A124.8
5C217915,14,5,65548.3N_AN_A43.8
6C218916,14,7,86548.3N_AN_A43.8
7C415812,17,1677138.0N_AN_A137.8
8C416813,18,1587138.0N_AN_A137.8
9C414717,18,999214.5N_AN_A214.5
10O94141010N_AN_AN_AN_A
11H5317N_AN_A3.71N_AN_A3.48
12H6317N_AN_A3.71N_AN_A3.48
13H7318N_AN_A3.71N_AN_A3.48
14H8318N_AN_A3.71N_AN_A3.48
15H1110N_AN_A7.4N_AN_A7.20
16H2111N_AN_A7.4N_AN_A7.20
17H3212N_AN_A6.94N_AN_A7.20
18H4213N_AN_A6.94N_AN_A7.20

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 5 G1
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: