Standard Compound Records

Database Entry: cq_10757

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Hydroxyoctanoic acid
Synonyms:(?-a-Hydroxycaprylic acid;(?-2-Hydroxyoctanoic acid;a-Hydroxy-n-caprylic acid;a-Hydroxycaprylic acid;a-Hydroxyoctanoic acid;2-Hydroxycaprylic acid;2-Hydroxyoctanoic acid;DL-2-Hydroxycaprylic acid;DL-2-Hydroxyoctanoic acid;(?) -a-Hydroxycaprylic acid;(?)-2-Hydroxyoctanoic acid;2-hydroxy-Octanoic acid;617-73-2;Octanoic acid, 2-hydroxy-;alpha-Hydroxy-n-caprylic acid;alpha-Hydroxycaprylic acid;2-hydroxyoctanoic acid;HMDB00711;
Molecular Weight:160.21084
Formula:C8H16O3
CAS:617-73-2
Isomeric SMILES:CCCCCCC(C(=O)O)O
Canonical SMILES:CCCCCCC(C(=O)O)O
InChI:InChI=1/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
Experimental Water Solubility:927 mg/mL [HMP experimental]
Predicted Water Solubility:20.9 mg/mL [MEYLAN,WM et al. (1996)]; 11.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.80 [Predicted by ALOGPS]; 2 [Predicted by PubChem via XLOGP]; 1.81 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:265828
PubChem CID:94180
ChemIDplus:
CHEBI:
HMDB:|HMDB00711|
PDB Component ID:|HOC|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_hydroxyoctanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00595 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00711||

HMDB_EXPERIMENTAL_HSQC: HMDB00711||

HMDB_PREDICTED_HNMR: HMDB00711 ||

HMDB_PREDICTED_CNMR: HMDB00711 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O191227,299N_AN_AN_AN_A
2O181120,11010N_AN_AN_AN_A
3O1710201110N_AN_AN_AN_A
4C3272019,26,20,167772.9N_AN_AN_A
5C2261927,25,14,156632.3N_AN_AN_A
6C2251826,24,12,135522.8N_AN_AN_A
7C2241725,23,10,114429.3N_AN_AN_A
8C2231624,22,8,93331.8N_AN_AN_A
9C2221523,21,6,72222.7N_AN_AN_A
10C1211422,3,4,51114.1N_AN_AN_A
11C4201318,17,2788173.0N_AN_AN_A
12H2219N_AN_A4.14N_AN_AN_A
13H1118N_AN_A12.35N_AN_AN_A
14H16927N_AN_A4.09N_AN_AN_A
15H14826N_AN_A1.71N_AN_AN_A
16H15826N_AN_A1.71N_AN_AN_A
17H12725N_AN_A1.29N_AN_AN_A
18H13725N_AN_A1.29N_AN_AN_A
19H10624N_AN_A1.29N_AN_AN_A
20H11624N_AN_A1.29N_AN_AN_A
21H8523N_AN_A1.29N_AN_AN_A
22H9523N_AN_A1.29N_AN_AN_A
23H6422N_AN_A1.33N_AN_AN_A
24H7422N_AN_A1.33N_AN_AN_A
25H3321N_AN_A0.96N_AN_AN_A
26H4321N_AN_A0.96N_AN_AN_A
27H5321N_AN_A0.96N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00711||

C12N14 Mass data:160.10994438
C13N14 Mass data:168.136783082
C12N15 Mass data:160.10994438
C13N15 Mass data:168.136783082

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 A5
Isomer:
Salt:
Data Source:hmdb;pdb
Similar Structure:|cq_17694|
Comments: