Standard Compound Records

Database Entry: cq_06514

2D-Structure

3D-Structure

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Basic Information

Name:1,8-Cineole;1,8-Cineol
Synonyms:1,8-Cineole;1,8-Cineol;1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octane;1,8-Epoxy-p-menthane;1,8-Oxido-p-menthane;10458-11-4;2-Oxa-1,3,3-trimethylbicyclo(2.2.2)octane;2-Oxabicyclo(2.2.2)octane, 1,3,3-trimethyl-;470-82-6;8024-52-0;8024-53-1;AI3-00578;CCRIS 3727;CINEOLE;Cajeputol;Cineole (VAN);EINECS 207-431-5;Eucalyptol;Eucalyptol (natural);Eucalyptol [USAN];Eucalyptole;Eucapur;Eukalyptol [Czech];FEMA No. 2465;HSDB 991;NCI-C56575;NSC 6171;Terpan;Zineol;p-Cineole;p-Menthane, 1,8-epoxy-;1,8,8-trimethyl-7-oxabicyclo[2.2.2]octane
Molecular Weight:154.24932
Formula:C10H18O
CAS:10458-11-4;470-82-6;8024-52-0;8024-53-1
Isomeric SMILES:CC1(C2CCC(O1)(CC2)C)C
Canonical SMILES:CC1(C2CCC(O1)(CC2)C)C
InChI:InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
Experimental Water Solubility:3.5 mg/mL at 21 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0224 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.74 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):3.36 [Predicted by ALOGPS]; 2.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C09844
PubChem SID:153342
PubChem CID:2758
ChemIDplus:000470826
CHEBI:27961
HMDB:|HMDB04472||HMDB02267|
PDB Component ID:|CNL|
MetaCyc ID:|CPD-4261|
UM-BBD ID:
BMRB ID:|eucalyptol|

NMR related

MMCD Experimental_NMR: expnmr_00546 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2261028,24,16,177637.3N_AN_A23.3
2O19629,281111N_AN_AN_AN_A
3C4291319,21,22,279976.8N_AN_A69.1
4C121829,4,5,61125.4N_AN_A29.1
5C122829,7,8,92125.4N_AN_A29.1
6C3271129,23,24,188839.6N_AN_A33.1
7C4281226,19,25,20101072.7N_AN_A73.0
8C2251028,23,14,156637.3N_AN_A23.3
9C223927,25,10,114424.2N_AN_A31.8
10C224926,27,12,135424.2N_AN_A31.8
11C120728,1,2,33325.4N_AN_A27.8
12H16426N_AN_A1.405N_AN_AN_A
13H17426N_AN_A1.655N_AN_AN_A
14H4221N_AN_A1.26N_AN_AN_A
15H5221N_AN_A1.26N_AN_AN_A
16H6221N_AN_A1.26N_AN_AN_A
17H7222N_AN_A1.26N_AN_AN_A
18H8222N_AN_A1.26N_AN_AN_A
19H9222N_AN_A1.26N_AN_AN_A
20H18527N_AN_A1.74N_AN_AN_A
21H14425N_AN_A1.405N_AN_AN_A
22H15425N_AN_A1.655N_AN_AN_A
23H10323N_AN_A1.275N_AN_AN_A
24H11323N_AN_A1.525N_AN_AN_A
25H12324N_AN_A1.275N_AN_AN_A
26H13324N_AN_A1.525N_AN_AN_A
27H1120N_AN_A1.31N_AN_AN_A
28H2120N_AN_A1.31N_AN_AN_A
29H3120N_AN_A1.31N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB04472|| HMDB02267||

C12N14 Mass data:154.1357652
C13N14 Mass data:164.169313578
C12N15 Mass data:154.1357652
C13N15 Mass data:164.169313578

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 J2
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc;hmdb
Similar Structure:
Comments: drug