Standard Compound Records

Database Entry: cq_01025

2D-Structure

3D-Structure

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Basic Information

Name:Decanoic acid;Decanoate;Decylic acid;n-Capric acid
Synonyms:Decanoic acid;Decanoate;Decylic acid;n-Capric acid;1-Nonanecarboxylic acid;1002-62-6;334-48-5;4-02-00-01041 (Beilstein Handbook Reference);AI3-04453;BRN 1754556;C10 fatty acid;CAPRIC ACID;CCRIS 4610;Caprinic acid;Caprynic acid;Decanoic acid (natural);Decoic acid;EINECS 206-376-4;EPA Pesticide Chemical Code 128955;Econosan Acid Sanitizer;FEMA No. 2364;Fatty acid(C10);HSDB 2751;Hexacid 1095;N-Capric acid;NSC 5025;Neo-fat 10;n-Decanoic acid;n-Decoic acid;n-Decylic acid;capric acid;decanoic acid;HMDB00511;;1-Nonanecarboxylate;Caprate;Caprinate;Caprynate;Decoate;Decylate;Emery 659;Lunac 10-95;Lunac 10-98;Prifac 2906;Prifac 296;n-Caprate;n-Decanoate;n-Decoate;n-Decylate;Decanoate (n-C10:0)
Molecular Weight:172.2646
Formula:C10H20O2
CAS:1002-62-6;334-48-5;334-48-5;1002-62-6
Isomeric SMILES:CCCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCCC(=O)O
InChI:InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
Experimental Water Solubility:0.0618 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0864 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.09 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.93 [Predicted by ALOGPS]; 4.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01571
PubChem SID:152752
PubChem CID:2969
ChemIDplus:000334485
CHEBI:30813
HMDB:|HMDB00511|
PDB Component ID:|DKA|
MetaCyc ID:|CPD-3617|
UM-BBD ID:
BMRB ID:|decanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00487 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00511||

HMDB_EXPERIMENTAL_HSQC: HMDB00511||

HMDB_PREDICTED_HNMR: HMDB00511 ||

HMDB_PREDICTED_CNMR: HMDB00511 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1241426,2,3,41114.1N_AN_A14.0
2C2261624,28,7,82222.7N_AN_A22.6
3C2281826,30,11,123331.8N_AN_A31.8
4C2302028,32,15,164429.3N_AN_A29.4
5C2322230,31,19,205529.6N_AN_A29.2
6C2312132,29,17,186629.3N_AN_A29.2
7C2291931,27,13,147729.0N_AN_A29.1
8C2271729,25,9,108824.7N_AN_A24.7
9C2251527,23,5,69936.1N_AN_A34.0
10C4231325,22,211010177.5N_AN_A179.3
11O221223,11111N_AN_AN_AN_A
12O2111231211N_AN_AN_AN_A
13H2224N_AN_A0.86N_AN_AN_A
14H3224N_AN_A0.86N_AN_AN_A
15H4224N_AN_A0.86N_AN_AN_A
16H7426N_AN_A1.26N_AN_AN_A
17H8426N_AN_A1.26N_AN_AN_A
18H11628N_AN_A1.29N_AN_AN_A
19H12628N_AN_A1.29N_AN_AN_A
20H15830N_AN_A1.29N_AN_AN_A
21H16830N_AN_A1.29N_AN_AN_A
22H191032N_AN_A1.29N_AN_AN_A
23H201032N_AN_A1.29N_AN_AN_A
24H17931N_AN_A1.29N_AN_AN_A
25H18931N_AN_A1.29N_AN_AN_A
26H13729N_AN_A1.29N_AN_AN_A
27H14729N_AN_A1.29N_AN_AN_A
28H9527N_AN_A1.56N_AN_AN_A
29H10527N_AN_A1.56N_AN_AN_A
30H5325N_AN_A2.23N_AN_AN_A
31H6325N_AN_A2.23N_AN_AN_A
32H1122N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00511||

C12N14 Mass data:172.146329886
C13N14 Mass data:182.179878264
C12N15 Mass data:172.146329886
C13N15 Mass data:182.179878264

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 2 D2
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: