Standard Compound Records

Database Entry: cq_01466

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(-)-endo-Fenchol;Fenchyl alcohol
Synonyms:(-)-endo-Fenchol;Fenchyl alcohol;1632-73-1;C02344;(1S,2S,4R)-1,3,3-trimethylnorbornan-2-ol
Molecular Weight:154.24932
Formula:C10H18O
CAS:1632-73-1
Isomeric SMILES:CC1([C@H]2CC[C@@](C2)([C@@H]1O)C)C
Canonical SMILES:CC1(C2CCC(C2)(C1O)C)C
InChI:InChI=1/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:863 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.85 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02344
PubChem SID:5393
PubChem CID:5280509
ChemIDplus:
CHEBI:15405
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|fenchol|

NMR related

MMCD Experimental_NMR: expnmr_00519 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4291826,25,24,22101049.1N_AN_A49.1
2C3261529,28,19,178885.1N_AN_A86.2
3C2251429,27,15,166637.5N_AN_A40.9
4C2241329,23,13,145535.6N_AN_A33.8
5C1221129,8,9,103318.9N_AN_A17.1
6C4281726,27,20,219939.3N_AN_A43.5
7O19926,11111N_AN_AN_AN_A
8C3271625,28,23,187745.2N_AN_A48.3
9C2231224,27,11,124423.6N_AN_A25.6
10C1201028,2,3,41118.9N_AN_A26.4
11C1211028,5,6,72118.9N_AN_A23.2
12H17726N_AN_A3.13N_AN_AN_A
13H15625N_AN_A1.265N_AN_AN_A
14H16625N_AN_A1.515N_AN_AN_A
15H13524N_AN_A1.235N_AN_AN_A
16H14524N_AN_A1.485N_AN_AN_A
17H8322N_AN_A1.16N_AN_AN_A
18H9322N_AN_A1.16N_AN_AN_A
19H10322N_AN_A1.16N_AN_AN_A
20H18827N_AN_A1.42N_AN_AN_A
21H11423N_AN_A1.275N_AN_AN_A
22H12423N_AN_A1.525N_AN_AN_A
23H2220N_AN_A1.11N_AN_AN_A
24H3220N_AN_A1.11N_AN_AN_A
25H4220N_AN_A1.11N_AN_AN_A
26H5221N_AN_A1.11N_AN_AN_A
27H6221N_AN_A1.11N_AN_AN_A
28H7221N_AN_A1.11N_AN_AN_A
29H1119N_AN_A4.81N_AN_AN_A

Mass Spectra related

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 2 J3
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: