Standard Compound Records

Database Entry: cq_10094

2D-Structure

3D-Structure

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Basic Information

Name:Dibutyl adipate;Di-n-butyl adipate
Synonyms:Dibutyl adipate;Di-n-butyl adipate;105-99-7;3 PS;3PS;4-02-00-01961 (Beilstein Handbook Reference);AI3-00671;Adipic acid, dibutyl ester;BRN 1790739;Butyl adipate;Cetiol B;DIBUTYL ADIPATE;Di-butyl adipate;Dibutyl hexanedioate;Dibutylester kyseliny adipove [Czech];EINECS 203-350-4;Experimental tick repellent 3;Experimental tick repellent 3PS;Hexanedioic acid, dibutyl ester;NSC 8086;Polycizer W 260;Unitolate B;adipic acid dibutyl ester;dibutyl hexanedioate
Molecular Weight:258.35384
Formula:C14H26O4
CAS:105-99-7
Isomeric SMILES:CCCCOC(=O)CCCCC(=O)OCCCC
Canonical SMILES:CCCCOC(=O)CCCCC(=O)OCCCC
InChI:InChI=1/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:13.6 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.33 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14253
PubChem SID:150876
PubChem CID:7784
ChemIDplus:000105997
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
1C1331039,1,2,31113.8N_AN_AN_A
2C2391333,41,15,163318.9N_AN_AN_A
3C2411439,35,19,205531.1N_AN_AN_A
4C2351141,29,7,8111164.9N_AN_AN_A
5O29835,311717N_AN_AN_AN_A
6C431929,27,371313173.0N_AN_AN_A
7O277311515N_AN_AN_AN_A
8C2371231,43,11,129933.6N_AN_AN_A
9C2431537,44,23,247724.4N_AN_AN_A
10C2441543,38,25,268724.4N_AN_AN_A
11C2381244,32,13,1410933.6N_AN_AN_A
12C432938,28,301413173.0N_AN_AN_A
13O287321615N_AN_AN_AN_A
14O30832,361817N_AN_AN_AN_A
15C2361130,42,9,10121164.9N_AN_AN_A
16C2421436,40,21,226531.1N_AN_AN_A
17C2401342,34,17,184318.9N_AN_AN_A
18C1341040,4,5,62113.8N_AN_AN_A
19H1133N_AN_A0.96N_AN_AN_A
20H2133N_AN_A0.96N_AN_AN_A
21H3133N_AN_A0.96N_AN_AN_A
22H15439N_AN_A1.33N_AN_AN_A
23H16439N_AN_A1.33N_AN_AN_A
24H19541N_AN_A1.57N_AN_AN_A
25H20541N_AN_A1.57N_AN_AN_A
26H7235N_AN_A4.08N_AN_AN_A
27H8235N_AN_A4.08N_AN_AN_A
28H11337N_AN_A2.25N_AN_AN_A
29H12337N_AN_A2.25N_AN_AN_A
30H23643N_AN_A1.68N_AN_AN_A
31H24643N_AN_A1.68N_AN_AN_A
32H25644N_AN_A1.68N_AN_AN_A
33H26644N_AN_A1.68N_AN_AN_A
34H13338N_AN_A2.25N_AN_AN_A
35H14338N_AN_A2.25N_AN_AN_A
36H9236N_AN_A4.08N_AN_AN_A
37H10236N_AN_A4.08N_AN_AN_A
38H21542N_AN_A1.57N_AN_AN_A
39H22542N_AN_A1.57N_AN_AN_A
40H17440N_AN_A1.33N_AN_AN_A
41H18440N_AN_A1.33N_AN_AN_A
42H4134N_AN_A0.96N_AN_AN_A
43H5134N_AN_A0.96N_AN_AN_A
44H6134N_AN_A0.96N_AN_AN_A

Mass Spectra related

C12N14 Mass data:258.183109323
C13N14 Mass data:272.230077052
C12N15 Mass data:258.183109323
C13N15 Mass data:272.230077052

Miscellanea

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