Standard Compound Records

Database Entry: cq_08034

2D-Structure

3D-Structure

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Basic Information

Name:(1R,2R,4R)-Dihydrocarveol
Synonyms:(1R,2R,4R)-Dihydrocarveol;C11396;(1R,2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-ol;(1R,2R,5R)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-ol;(1R,2R,5R)-2-methyl-5-(1-methylethenyl)cyclohexan-1-ol
Molecular Weight:154.24932
Formula:C10H18O
CAS:
Isomeric SMILES:C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C
Canonical SMILES:CC1CCC(CC1O)C(=C)C
InChI:InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.31 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.70 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11396
PubChem SID:13570
PubChem CID:443163
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|1R_2R_4R_dihydrocarveol|

NMR related

MMCD Experimental_NMR: expnmr_00556 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2251724,29,12,134427.8N_AN_AN_A
2C2241625,28,10,115528.6N_AN_AN_A
3C3282024,26,21,179940.1N_AN_AN_A
4C2261828,27,14,156638.0N_AN_AN_A
5C3271926,29,19,16101077.9N_AN_AN_A
6C3292125,27,23,188840.1N_AN_AN_A
7C1231529,7,8,93314.5N_AN_AN_A
8O191127,11111N_AN_AN_AN_A
9C4211328,22,2077147.5N_AN_AN_A
10C1221421,4,5,62221.4N_AN_AN_A
11C2201221,2,311110.5N_AN_AN_A
12H12625N_AN_A1.275N_AN_AN_A
13H13625N_AN_A1.525N_AN_AN_A
14H10524N_AN_A1.315N_AN_AN_A
15H11524N_AN_A1.565N_AN_AN_A
16H17928N_AN_A2.12N_AN_AN_A
17H14726N_AN_A1.465N_AN_AN_A
18H15726N_AN_A1.715N_AN_AN_A
19H16827N_AN_A3.16N_AN_AN_A
20H181029N_AN_A1.69N_AN_AN_A
21H7423N_AN_A1.06N_AN_AN_A
22H8423N_AN_A1.06N_AN_AN_A
23H9423N_AN_A1.06N_AN_AN_A
24H4322N_AN_A1.71N_AN_AN_A
25H5322N_AN_A1.71N_AN_AN_A
26H6322N_AN_A1.71N_AN_AN_A
27H1119N_AN_A4.81N_AN_AN_A
28H2220N_AN_A4.67N_AN_AN_A
29H3220N_AN_A4.66N_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 6 B6
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_08049||cq_08048||cq_08054||cq_08051||cq_08038||cq_08035||cq_08037|
Comments: