Standard Compound Records

Database Entry: cq_01138

2D-Structure

3D-Structure

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Basic Information

Name:(-)-Borneol;L-Borneol;(1S,2R,4S)-(-)-Borneol
Synonyms:(-)-Borneol;L-Borneol;(1S,2R,4S)-(-)-Borneol;(1S-endo)-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol;1-Bornyl alcohol;464-45-9;BICYCLO(2.2.1)HEPTAN-2-OL, 1,7,7-TRIMETHYL-, (1S-endo)-;Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-;Borneol, (1S,2R,4S)-(-)-;EINECS 207-353-1;Linderol;NGAI camphor;l-2-Bornanol;l-2-Camphanol;(1R,2R,4R)-1,7,7-trimethylnorbornan-2-ol
Molecular Weight:154.24932
Formula:C10H18O
CAS:464-45-9
Isomeric SMILES:CC1([C@@H]2CC[C@@]1([C@@H](C2)O)C)C
Canonical SMILES:CC1(C2CCC1(C(C2)O)C)C
InChI:InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:18.1 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.01 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):2.83 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01766
PubChem SID:153282
PubChem CID:10049
ChemIDplus:000464459
CHEBI:15394
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-1908|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4291828,26,24,22101052.7N_AN_AN_A
2C4281729,27,20,219950.4N_AN_AN_A
3C3261529,25,19,178876.1N_AN_AN_A
4C2241329,23,13,145530.0N_AN_AN_A
5C1221129,8,9,103313.3N_AN_AN_A
6C3271628,25,23,187745.2N_AN_AN_A
7C1201028,2,3,41119.8N_AN_AN_A
8C1211028,5,6,72119.8N_AN_AN_A
9C2251426,27,15,166635.8N_AN_AN_A
10O19926,11111N_AN_AN_AN_A
11C2231224,27,11,124423.6N_AN_AN_A
12H17726N_AN_A3.15N_AN_AN_A
13H13524N_AN_A1.235N_AN_AN_A
14H14524N_AN_A1.485N_AN_AN_A
15H8322N_AN_A1.16N_AN_AN_A
16H9322N_AN_A1.16N_AN_AN_A
17H10322N_AN_A1.16N_AN_AN_A
18H18827N_AN_A1.42N_AN_AN_A
19H2220N_AN_A1.11N_AN_AN_A
20H3220N_AN_A1.11N_AN_AN_A
21H4220N_AN_A1.11N_AN_AN_A
22H5221N_AN_A1.11N_AN_AN_A
23H6221N_AN_A1.11N_AN_AN_A
24H7221N_AN_A1.11N_AN_AN_A
25H15625N_AN_A1.425N_AN_AN_A
26H16625N_AN_A1.675N_AN_AN_A
27H11423N_AN_A1.275N_AN_AN_A
28H12423N_AN_A1.525N_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:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_00934||cq_01137|
Comments: