Standard Compound Records

Database Entry: cq_10628

2D-Structure

3D-Structure

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Basic Information

Name:Hexanolactone
Synonyms:Hexanoic acid, 5-hydroxy-, lactone;(?) -d-Hexalactone;(?)-5-Hexanolide;(RS) -d-Hexalactone;d-Caprolactone;d-Hexalactone;d-Hexanolide;d-Methyl-d-valerolactone;5-Hydroxyhexanoic acid lactone;6-Methyl- d-valerolactone;6-Methylvalerolactone;Hexanoic acid, 5-hydroxy-, d-lactone;Tetrahydro-6-methyl-2H-pyran-2-one;Hexanolactone;6-methyloxan-2-one;2H-Pyran-2-one, 6-methyl, tetrahydro;2H-Pyran-2-one, tetrahydro-6-methyl-;6-Methyltetrahydro-2H-pyran-2-one;823-22-3;-Hexalactone;Hexanoic acid, 5-hydroxy-, delta-lactone;delta-Caprolactone;delta-Hexalactone;delta-Methyl-delta-valerolactone;6-methyltetrahydropyran-2-one;HMDB00453;
Molecular Weight:114.1424
Formula:C6H10O2
CAS:823-22-3
Isomeric SMILES:CC1CCCC(=O)O1
Canonical SMILES:CC1CCCC(=O)O1
InChI:InChI=1/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3/t5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:24.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.93 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:252519
PubChem CID:13204
ChemIDplus:
CHEBI:
HMDB:|HMDB00453|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00453 ||

HMDB_PREDICTED_CNMR: HMDB00453 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O12718,1388N_AN_AN_AN_A
2O1161377N_AN_AN_AN_A
3C114918,1,2,31121.4N_AN_A20.9
4C3181312,14,17,105575.3N_AN_A70.4
5C2171218,16,8,93334.6N_AN_A35.3
6C2161117,15,6,72223.4N_AN_A19.9
7C2151016,13,4,54430.2N_AN_A34.3
8C413812,11,1566170.5N_AN_A172.9
9H1114N_AN_A1.4N_AN_AN_A
10H2114N_AN_A1.4N_AN_AN_A
11H3114N_AN_A1.4N_AN_AN_A
12H10518N_AN_A4.43N_AN_AN_A
13H8417N_AN_A1.735N_AN_AN_A
14H9417N_AN_A1.985N_AN_AN_A
15H6316N_AN_A1.85N_AN_AN_A
16H7316N_AN_A1.95N_AN_AN_A
17H4215N_AN_A2.385N_AN_AN_A
18H5215N_AN_A2.415N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00453||

C12N14 Mass data:114.068079565
C13N14 Mass data:120.088208592
C12N15 Mass data:114.068079565
C13N15 Mass data:120.088208592

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 H1
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: