Standard Compound Records

Database Entry: cq_10924

2D-Structure

3D-Structure

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Basic Information

Name:2-Hydroxycaproic acid
Synonyms:(? )-? -Hydroxycaproic acid;)-2-Hydroxycaproic acid;)-2-Hydroxyhexanoic acid;? -Hydroxy- n-caproic acid;-Hydroxyhexanoic acid;2-Hydroxycaproic acid;2-Hydroxyhexanoic acid;DL-? DL-2-Hydroxycaproic acid;DL-2-Hydroxyhexanoic acid;dl-2-Hydroxyhexanoic acid;Hexanoic acid, 2-hydroxy-;6064-63-7;EINECS 227-991-4;2-hydroxyhexanoic acid;HMDB01624;
Molecular Weight:132.15768
Formula:C6H12O3
CAS:6064-63-7
Isomeric SMILES:CCCCC(C(=O)O)O
Canonical SMILES:CCCCC(C(=O)O)O
InChI:InChI=1/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:92.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.86 [Predicted by ALOGPS]; 1.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:677184
PubChem CID:99824
ChemIDplus:006064637
CHEBI:
HMDB:|HMDB01624|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_hydroxyhexanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00594 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01624||

HMDB_EXPERIMENTAL_HSQC: HMDB01624||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O151021,277N_AN_AN_AN_A
2O14916,188N_AN_AN_AN_A
3O1381698N_AN_AN_AN_A
4C3211615,20,16,125572.9N_AN_AN_A
5C2201521,19,10,114432.0N_AN_AN_A
6C2191420,18,8,93325.0N_AN_AN_A
7C2181319,17,6,72222.7N_AN_AN_A
8C1171218,3,4,51114.1N_AN_AN_A
9C4161114,13,2166173.0N_AN_AN_A
10H2215N_AN_A4.14N_AN_AN_A
11H1114N_AN_A12.35N_AN_AN_A
12H12721N_AN_A4.09N_AN_AN_A
13H10620N_AN_A1.71N_AN_AN_A
14H11620N_AN_A1.71N_AN_AN_A
15H8519N_AN_A1.29N_AN_AN_A
16H9519N_AN_A1.29N_AN_AN_A
17H6418N_AN_A1.33N_AN_AN_A
18H7418N_AN_A1.33N_AN_AN_A
19H3317N_AN_A0.96N_AN_AN_A
20H4317N_AN_A0.96N_AN_AN_A
21H5317N_AN_A0.96N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01624||

C12N14 Mass data:132.078644252
C13N14 Mass data:138.098773278
C12N15 Mass data:132.078644252
C13N15 Mass data:138.098773278

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 C1
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: