Standard Compound Records

Database Entry: cq_00574

2D-Structure

3D-Structure

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Basic Information

Name:(-)-Menthone;l-Menthone;p-Menthan-3-one
Synonyms:(-)-Menthone;l-Menthone;p-Menthan-3-one;14073-97-3;21060-23-1;Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S,5R)-;Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S-trans)-;EINECS 237-926-1;L-Menthan-3-one;l-MENTHONE;(2R,5S)-2-isopropyl-5-methyl-cyclohexan-1-one;(2R,5S)-5-methyl-2-propan-2-yl-cyclohexan-1-one;(-)-(2S,5R)-Menthone;(-)-5-Methyl-2-(1-methylethyl)cyclohexanone;(2S,5R)-2-Isopropyl-5-methylcyclohexanone;trans-p-Menthan-3-one
Molecular Weight:154.24932
Formula:C10H18O
CAS:14073-97-3;21060-23-1
Isomeric SMILES:C[C@@H]1CC[C@H](C(=O)C1)C(C)C
Canonical SMILES:CC1CCC(C(=O)C1)C(C)C
InChI:InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
Experimental Water Solubility:497 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.26 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.05 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):2.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00843
PubChem SID:169180
PubChem CID:26447
ChemIDplus:014073973
CHEBI:15410
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-1909|
UM-BBD ID:|c1067|
BMRB ID:|L_menthone|

NMR related

MMCD Experimental_NMR: expnmr_00491 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3271620,25,28,169959.3N_AN_A56.2
2C4201027,24,191010211.5N_AN_A212.0
3C2251427,26,12,135524.0N_AN_A28.4
4C3281727,21,22,177725.5N_AN_A26.5
5C2241320,29,10,116649.6N_AN_A51.3
6O199201111N_AN_AN_AN_A
7C2261525,29,14,154432.6N_AN_A34.5
8C1211128,1,2,31120.5N_AN_A18.9
9C1221128,4,5,62120.5N_AN_A21.4
10C3291824,26,23,188833.9N_AN_A35.9
11C1231229,7,8,93320.2N_AN_A22.5
12H16627N_AN_A2.2N_AN_A2.06
13H18829N_AN_A1.97N_AN_A1.84
14H12425N_AN_A1.635N_AN_A1.34
15H13425N_AN_A1.885N_AN_A2.06
16H17728N_AN_A2.05N_AN_A2.06
17H10324N_AN_A2.055N_AN_A1.96
18H11324N_AN_A2.305N_AN_A2.28
19H14526N_AN_A1.635N_AN_A1.34
20H15526N_AN_A1.885N_AN_A1.84
21H1121N_AN_A1.0115N_AN_A0.89
22H2121N_AN_A1.0115N_AN_A0.89
23H3121N_AN_A1.0115N_AN_A0.89
24H4122N_AN_A1.0115N_AN_A0.82
25H5122N_AN_A1.0115N_AN_A0.82
26H6122N_AN_A1.0115N_AN_A0.82
27H7223N_AN_A1.06N_AN_A0.99
28H8223N_AN_A1.06N_AN_A0.99
29H9223N_AN_A1.06N_AN_A0.99

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 1 I4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:|cq_08526||cq_08028|
Comments: