Standard Compound Records

Database Entry: cq_10795

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Oenanthic ether
Synonyms:Enanthic acid, ethyl ester (4CI);Cognac oil;Enanthylic ether;Ethyl enanthate;Ethyl heptanoate;Ethyl heptoate;Ethyl heptylate;Ethyl n-heptanoate;Ethyl oenanthate;Ethyl oenanthylate;Oenanthic ether;Heptanoic acid, ethyl ester;106-30-9;Aether oenanthicus;Enanthic acid ethyl ester;Ethyl ester of heptanoic acid;Grape oil;Oleum vitis viniferae;Wine oil;enanthic acid ethyl ester;ethyl heptanoate;HMDB00798;
Molecular Weight:158.23802
Formula:C9H18O2
CAS:106-30-9
Isomeric SMILES:CCCCCCC(=O)OCC
Canonical SMILES:CCCCCCC(=O)OCC
InChI:InChI=1/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
Experimental Water Solubility:0.29 mg/mL [SUZUKI,T (1991)]
Predicted Water Solubility:0.306 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.39 [Predicted by ALOGPS]; 3.2 [Predicted by PubChem via XLOGP]; 3.32 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:291184
PubChem CID:7797
ChemIDplus:
CHEBI:
HMDB:|HMDB00798|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|ethyl_heptanoate|

NMR related

MMCD Experimental_NMR: expnmr_00573 ||

HMDB_PREDICTED_HNMR: HMDB00798 ||

HMDB_PREDICTED_CNMR: HMDB00798 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O201024,211111N_AN_AN_AN_A
2O199211010N_AN_AN_AN_A
3C2241420,22,7,84461.3N_AN_AN_A
4C2291928,27,17,186628.7N_AN_AN_A
5C2281829,26,15,165531.5N_AN_AN_A
6C2271729,25,13,147725.0N_AN_AN_A
7C2261628,23,11,123322.7N_AN_AN_A
8C2251527,21,9,108833.9N_AN_AN_A
9C1221224,1,2,32214.1N_AN_AN_A
10C1231326,4,5,61114.1N_AN_AN_A
11C4211120,19,2599173.0N_AN_AN_A
12H7324N_AN_A4.12N_AN_AN_A
13H8324N_AN_A4.12N_AN_AN_A
14H17829N_AN_A1.29N_AN_AN_A
15H18829N_AN_A1.29N_AN_AN_A
16H15728N_AN_A1.29N_AN_AN_A
17H16728N_AN_A1.29N_AN_AN_A
18H13627N_AN_A1.68N_AN_AN_A
19H14627N_AN_A1.68N_AN_AN_A
20H11526N_AN_A1.33N_AN_AN_A
21H12526N_AN_A1.33N_AN_AN_A
22H9425N_AN_A2.25N_AN_AN_A
23H10425N_AN_A2.25N_AN_AN_A
24H1122N_AN_A1.3N_AN_AN_A
25H2122N_AN_A1.3N_AN_AN_A
26H3122N_AN_A1.3N_AN_AN_A
27H4223N_AN_A0.96N_AN_AN_A
28H5223N_AN_A0.96N_AN_AN_A
29H6223N_AN_A0.96N_AN_AN_A

Mass Spectra related

C12N14 Mass data:158.130679822
C13N14 Mass data:167.160873362
C12N15 Mass data:158.130679822
C13N15 Mass data:167.160873362

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 A1
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: