Standard Compound Records

Database Entry: cq_16240

2D-Structure

3D-Structure

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Basic Information

Name:Dimethyl adipate;Dimethyl hexanedioate
Synonyms:Dimethyl adipate;Dimethyl hexanedioate
Molecular Weight:174.19436
Formula:C8H14O4
CAS:627-93-0
Isomeric SMILES:[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
Experimental Water Solubility:6000 mg/L [BENNETT,SR ET AL (1984)]
Predicted Water Solubility:6.47 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.03 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.94 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14570
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
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
1C419623,17,1577173.0N_AN_AN_A
2C223819,25,7,85533.3N_AN_AN_A
3O17519,211111N_AN_AN_AN_A
4O1541999N_AN_AN_AN_A
5C225923,26,11,123324.4N_AN_AN_A
6C226925,24,13,144324.4N_AN_AN_A
7C224826,20,9,106533.3N_AN_AN_A
8C420624,18,1687173.0N_AN_AN_A
9O18520,221211N_AN_AN_AN_A
10O16420109N_AN_AN_AN_A
11C121717,1,2,31151.9N_AN_AN_A
12C122718,4,5,62151.9N_AN_AN_A
13H7223N_AN_A2.25N_AN_AN_A
14H8223N_AN_A2.25N_AN_AN_A
15H11325N_AN_A1.68N_AN_AN_A
16H12325N_AN_A1.68N_AN_AN_A
17H13326N_AN_A1.68N_AN_AN_A
18H14326N_AN_A1.68N_AN_AN_A
19H9224N_AN_A2.25N_AN_AN_A
20H10224N_AN_A2.25N_AN_AN_A
21H1121N_AN_A3.67N_AN_AN_A
22H2121N_AN_A3.67N_AN_AN_A
23H3121N_AN_A3.67N_AN_AN_A
24H4122N_AN_A3.67N_AN_AN_A
25H5122N_AN_A3.67N_AN_AN_A
26H6122N_AN_A3.67N_AN_AN_A

Mass Spectra related

C12N14 Mass data:174.089208938
C13N14 Mass data:182.11604764
C12N15 Mass data:174.089208938
C13N15 Mass data:182.11604764

Miscellanea

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