Standard Compound Records

Database Entry: cq_01032

2D-Structure

3D-Structure

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Basic Information

Name:Hexanoic acid;Hexanoate;Hexylic acid;n-Caproic acid
Synonyms:Hexanoic acid;Hexanoate;Hexylic acid;n-Caproic acid;1-Hexanoic acid;1-Pentanecarboxylic acid;10051-44-2;13476-79-4;142-62-1;16571-42-9;19455-00-6;38708-95-1;4-02-00-00917 (Beilstein Handbook Reference);53896-26-7;AI3-07701;BRN 0773837;Butylacetic acid;CCRIS 1347;Caproic acid;Caproic acid [UN2829] [Corrosive];Capronic acid;EINECS 205-550-7;FEMA No. 2559;HEXANOIC ACID;HSDB 6813;Hexacid 698;Hexanoic acid (natural);Hexoic acid;Kyselina kapronova [Czech];NSC 8266;Pentanecarboxylic acid;Pentiformic acid;Pentylformic acid;UN2829;n-Hexanoic acid;n-Hexoic acid;n-Hexylic acid;hexanoic acid;HMDB00535;;1-Hexanoate;1-Pentanecarboxylate;Butylacetate;Caproate;Capronate;Hexoate;Hexylate;Pentylformate;n-Caproate;n-Hexanoate;n-Hexoate;n-Hexylate;Hexanoate (n-C6:0)
Molecular Weight:116.15828
Formula:C6H12O2
CAS:10051-44-2;13476-79-4;142-62-1;16571-42-9;19455-00-6;38708-95-1;53896-26-7
Isomeric SMILES:CCCCCC(=O)O
Canonical SMILES:CCCCCC(=O)O
InChI:InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Experimental Water Solubility:10.3 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:9.73 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.92 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.88 [Predicted by ALOGPS]; 1.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01585
PubChem SID:152044
PubChem CID:8892
ChemIDplus:000142621
CHEBI:30776
HMDB:|HMDB00535|
PDB Component ID:
MetaCyc ID:|HEXANOATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00417 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00535||

HMDB_EXPERIMENTAL_HSQC: HMDB00535||

HMDB_PREDICTED_HNMR: HMDB00535 ||

HMDB_PREDICTED_CNMR: HMDB00535 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1161018,2,3,41114.1N_AN_A13.9
2C2181216,20,7,82222.4N_AN_A22.6
3C2201418,19,11,123331.2N_AN_A31.6
4C2191320,17,9,104424.4N_AN_A24.7
5C2171119,15,5,65536.1N_AN_A34.3
6C415917,14,1366177.5N_AN_A180.8
7O14815,177N_AN_AN_AN_A
8O1371587N_AN_AN_AN_A
9H2216N_AN_A0.96N_AN_AN_A
10H3216N_AN_A0.96N_AN_AN_A
11H4216N_AN_A0.96N_AN_AN_A
12H7418N_AN_A1.33N_AN_AN_A
13H8418N_AN_A1.33N_AN_AN_A
14H11620N_AN_A1.29N_AN_AN_A
15H12620N_AN_A1.29N_AN_AN_A
16H9519N_AN_A1.56N_AN_AN_A
17H10519N_AN_A1.56N_AN_AN_A
18H5317N_AN_A2.23N_AN_AN_A
19H6317N_AN_A2.23N_AN_AN_A
20H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00535||

C12N14 Mass data:116.083729629
C13N14 Mass data:122.103858656
C12N15 Mass data:116.083729629
C13N15 Mass data:122.103858656

Miscellanea

Order_Status:DONE
Organism:hsa; meta
Location:Fridge C UW Box 2 D1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: