Standard Compound Records

Database Entry: cq_10016

2D-Structure

3D-Structure

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Basic Information

Name:Diethyl phthalate;Diethyl 1,2-benzenedicarboxylate
Synonyms:Diethyl phthalate;Diethyl 1,2-benzenedicarboxylate;1,2-Benzenedicarboxylic acid, diethyl ester;4-09-00-03172 (Beilstein Handbook Reference);84-66-2;AI3-00329;Anozol;BRN 1912500;CCRIS 2675;DEP;DIETHYL PHTHALATE;DPX-F5384;Di-n-ethyl phthalate;Diethyl Phthalate [USAN];Diethyl o-phenylenediacetate;Diethyl o-phthalate;Diethylester kyseliny ftalove [Czech];EINECS 201-550-6;Estol 1550;Ethyl phthalate;HSDB 926;NCI-C60048;NSC 8905;Neantine;Palatinol A;Phthalic acid, diethyl ester;Phthalol;Phthalsaeurediaethylester [German];Placidol E;RCRA waste no. U088;RCRA waste number U088;Solvanol;Unimoll DA;o-Benzenedicarboxylic acid diethyl ester;o-Bis(ethoxycarbonyl)benzene;benzene-1,2-dicarboxylic acid diethyl ester;diethyl benzene-1,2-dicarboxylate
Molecular Weight:222.23716
Formula:C12H14O4
CAS:84-66-2
Isomeric SMILES:CCOC(=O)C1=CC=CC=C1C(=O)OCC
Canonical SMILES:CCOC(=O)C1=CC=CC=C1C(=O)OCC
InChI:InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
Experimental Water Solubility:1080 mg/L [HOWARD,PH ET AL. (1985)]
Predicted Water Solubility:0.03 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.42 [ELLINGTON,JT & FLOYD,TL (1996)]
Predicted LogP(octanol-water):4.13 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14175
PubChem SID:149772
PubChem CID:6781
ChemIDplus:000084662
CHEBI:34698
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1271129,5,6,71114.1N_AN_A14.5
2C1281130,8,9,102114.1N_AN_A14.5
3C319720,21,155133.0N_AN_A131.1
4C320719,22,265133.0N_AN_A131.1
5C321819,25,377130.0N_AN_A129.5
6C322820,26,487130.0N_AN_A129.5
7C2291227,17,11,123360.9N_AN_A61.5
8C2301228,18,13,144360.9N_AN_A61.5
9C4251021,26,2399132.5N_AN_A132.7
10C4261022,25,24109132.5N_AN_A132.7
11C423925,15,171111166.0N_AN_A167.5
12C424926,16,181211166.0N_AN_A167.5
13O155231313N_AN_AN_AN_A
14O165241413N_AN_AN_AN_A
15O17629,231515N_AN_AN_AN_A
16O18630,241615N_AN_AN_AN_A
17H5327N_AN_A1.29N_AN_AN_A
18H6327N_AN_A1.29N_AN_AN_A
19H7327N_AN_A1.29N_AN_AN_A
20H8328N_AN_A1.29N_AN_AN_A
21H9328N_AN_A1.29N_AN_AN_A
22H10328N_AN_A1.29N_AN_AN_A
23H11429N_AN_A4.31N_AN_AN_A
24H12429N_AN_A4.31N_AN_AN_A
25H13430N_AN_A4.31N_AN_AN_A
26H14430N_AN_A4.31N_AN_AN_A
27H1119N_AN_A7.58N_AN_AN_A
28H2120N_AN_A7.58N_AN_AN_A
29H3221N_AN_A8.08N_AN_AN_A
30H4222N_AN_A8.08N_AN_AN_A

Mass Spectra related

C12N14 Mass data:222.089208938
C13N14 Mass data:234.129466991
C12N15 Mass data:222.089208938
C13N15 Mass data:234.129466991

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug