Standard Compound Records

Database Entry: cq_04970

2D-Structure

3D-Structure

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Basic Information

Name:Sebacic acid;Decanedioic acid
Synonyms:Sebacic acid;Decanedioic acid;1,10-Decanedioic acid;1,8-Octanedicarboxylic acid;111-20-6;14047-57-5;4-02-00-02078 (Beilstein Handbook Reference);4476-04-4;5505-62-4;AI3-09127;Acide sebacique [French];BRN 1210591;CCRIS 2290;DECANEDIOIC ACID;Decanedicarboxylic acid;EINECS 203-845-5;NSC 19492;Sebacic acids;Sebacinsaure [German];USAF HC-1;n-Decanedioic acid;sebacic acid;decanedioic acid;HMDB00792;;1,10-Decanedioate;1,8-Octanedicarboxylate;Dicarboxylic acid C10;Sebacate;Sebacinsaure;n-Decanedioate
Molecular Weight:202.24752
Formula:C10H18O4
CAS:111-20-6;14047-57-5;4476-04-4;5505-62-4
Isomeric SMILES:C(CCCCC(=O)O)CCCC(=O)O
Canonical SMILES:C(CCCCC(=O)O)CCCC(=O)O
InChI:InChI=1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
Experimental Water Solubility:1.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.924 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.93 [Predicted by ALOGPS]; 2.3 [Predicted by PubChem via XLOGP]; 2.19 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08277
PubChem SID:151223
PubChem CID:5192
ChemIDplus:000111206
CHEBI:9071
HMDB:|HMDB00792|
PDB Component ID:|DEC|
MetaCyc ID:|CPD-3623|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00792||

HMDB_PREDICTED_HNMR: HMDB00792 ||

HMDB_PREDICTED_CNMR: HMDB00792 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C423825,21,1999177.5N_AN_AN_A
2C225923,27,3,47736.1N_AN_AN_A
3O21723,11111N_AN_AN_AN_A
4O196231211N_AN_AN_AN_A
5C2271025,29,7,85524.7N_AN_AN_A
6C2291127,31,11,123329.0N_AN_AN_A
7C2311229,32,15,161129.3N_AN_AN_A
8C2321231,30,17,182129.3N_AN_AN_A
9C2301132,28,13,144329.0N_AN_AN_A
10C2281030,26,9,106524.7N_AN_AN_A
11C226928,24,5,68736.1N_AN_AN_A
12C424826,22,20109177.5N_AN_AN_A
13O22724,21311N_AN_AN_AN_A
14O206241411N_AN_AN_AN_A
15H3225N_AN_A2.23N_AN_AN_A
16H4225N_AN_A2.23N_AN_AN_A
17H7327N_AN_A1.56N_AN_AN_A
18H8327N_AN_A1.56N_AN_AN_A
19H11429N_AN_A1.29N_AN_AN_A
20H12429N_AN_A1.29N_AN_AN_A
21H15531N_AN_A1.29N_AN_AN_A
22H16531N_AN_A1.29N_AN_AN_A
23H17532N_AN_A1.29N_AN_AN_A
24H18532N_AN_A1.29N_AN_AN_A
25H13430N_AN_A1.29N_AN_AN_A
26H14430N_AN_A1.29N_AN_AN_A
27H9328N_AN_A1.56N_AN_AN_A
28H10328N_AN_A1.56N_AN_AN_A
29H5226N_AN_A2.23N_AN_AN_A
30H6226N_AN_A2.23N_AN_AN_A
31H1121N_AN_A12.35N_AN_AN_A
32H2122N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00792||

C12N14 Mass data:202.120509066
C13N14 Mass data:212.154057444
C12N15 Mass data:202.120509066
C13N15 Mass data:212.154057444

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 5 H1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: