Standard Compound Records

Database Entry: cq_01435

2D-Structure

3D-Structure

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Basic Information

Name:Dihydrocoumarin;3,4-Dihydrocoumarin
Synonyms:Dihydrocoumarin;3,4-Dihydrocoumarin;1,2-Benzodihydropyrone;119-84-6;1341-36-2;2-Chromanone;2-Hydroxydihydrocinnamic acid lactone;2H-1-Benzopyran-2-one, 3,4-dihydro-;3,4-DIHYDROCOUMARIN;3,4-Dihydro-2H-1-benzopyran-2-one;3,4-Dyhydrocoumarin;5-17-10-00013 (Beilstein Handbook Reference);AI3-03425;BRN 0004584;Benzodihydropyrone;Benzopyranone, dihydro-;CCRIS 5803;Chroman, 2-oxo-;Coumarin, 3,4-dihydro-;Dihydrobenzopyrone;EINECS 204-354-9;FEMA No. 2381;HSDB 4333;Hydrocinnamic acid, o-hydroxy-, delta-lactone;Hydrocoumarin;Hydroxydihydrocinnamic acid lactone, o-;Melilotic acid lactone;Melilotic lactone;Melilotin;Melilotine;Melilotol;NCI-C55890;NSC 10121;O-Hydroxycinnamic acid;Oxochroman;USAF DO-12;chroman-2-one;meliotine;hydrocinnamic acid, o-hydroxy-,lactone;o-hydroxyhydrocinnamic acid lactone
Molecular Weight:148.15862
Formula:C9H8O2
CAS:119-84-6;1341-36-2
Isomeric SMILES:C1CC(=O)OC2=CC=CC=C21
Canonical SMILES:C1CC(=O)OC2=CC=CC=C21
InChI:InChI=1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Experimental Water Solubility:3000 mg/L [BEILSTEIN]
Predicted Water Solubility:2.24 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.97 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02274
PubChem SID:151559
PubChem CID:660
ChemIDplus:000119846
CHEBI:16151
HMDB:
PDB Component ID:
MetaCyc ID:|DIHYDROCOUMARIN|
UM-BBD ID:|c0397|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00400 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121011,14,211125.5N_AN_A124.3
2C311912,13,122126.5N_AN_A128.1
3C3141212,17,433128.0N_AN_A127.9
4C3131111,16,344121.5N_AN_A116.8
5C2191718,17,7,85530.0N_AN_A23.7
6C2181619,15,5,66628.4N_AN_A29.2
7C4171514,19,1677133.0N_AN_A122.6
8C4161413,17,1088149.0N_AN_A151.9
9C4151318,9,1099168.0N_AN_A168.4
10O97151010N_AN_AN_AN_A
11O10816,151111N_AN_AN_AN_A
12H7619N_AN_A2.82N_AN_AN_A
13H8619N_AN_A2.82N_AN_AN_A
14H5518N_AN_A2.56N_AN_AN_A
15H6518N_AN_A2.56N_AN_AN_A
16H2212N_AN_A7.02N_AN_AN_A
17H1111N_AN_A7.05N_AN_AN_A
18H4414N_AN_A7.09N_AN_AN_A
19H3313N_AN_A7.02N_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 2 J4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: