Standard Compound Records

Database Entry: cq_04659

2D-Structure

3D-Structure

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Basic Information

Name:3-Isochromanone
Synonyms:3-Isochromanone;1,4-Dihydro-3H-2-benzopyran-3-one;4385-35-7;EINECS 224-493-9;isochroman-3-one
Molecular Weight:148.15862
Formula:C9H8O2
CAS:4385-35-7
Isomeric SMILES:C1C2=CC=CC=C2COC1=O
Canonical SMILES:C1C2=CC=CC=C2COC1=O
InChI:InChI=1/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
Experimental Water Solubility:
Predicted Water Solubility:2.89 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.29 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07728
PubChem SID:655141
PubChem CID:78092
ChemIDplus:004385357
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0403|
BMRB ID:|3_isochromanone|

NMR related

MMCD Experimental_NMR: expnmr_00562 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121011,14,211128.0N_AN_AN_A
2C311912,13,122128.0N_AN_AN_A
3C3141212,17,433130.0N_AN_AN_A
4C3131111,16,344127.5N_AN_AN_A
5C2191717,15,7,85542.4N_AN_AN_A
6C2181616,10,5,66675.6N_AN_AN_A
7C4171514,19,1677131.5N_AN_AN_A
8C4161413,18,1788143.0N_AN_AN_A
9C4151319,9,1099168.5N_AN_AN_A
10O97151010N_AN_AN_AN_A
11O10818,151111N_AN_AN_AN_A
12H7619N_AN_A3.51N_AN_AN_A
13H8619N_AN_A3.51N_AN_AN_A
14H5518N_AN_A5.34N_AN_AN_A
15H6518N_AN_A5.34N_AN_AN_A
16H2212N_AN_A7.52N_AN_AN_A
17H1111N_AN_A7.0N_AN_AN_A
18H4414N_AN_A6.99N_AN_AN_A
19H3313N_AN_A7.07N_AN_AN_A

Mass Spectra related

C12N14 Mass data:148.052429501
C13N14 Mass data:157.082623041
C12N15 Mass data:148.052429501
C13N15 Mass data:157.082623041

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 H7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: