Standard Compound Records

Database Entry: cq_08036

2D-Structure

3D-Structure

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Basic Information

Name:(1R,4R)-Dihydrocarvone
Synonyms:(1R,4R)-Dihydrocarvone;C11398;(2S,5S)-5-isopropenyl-2-methyl-cyclohexan-1-one;(2S,5S)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-one;(2S,5S)-2-methyl-5-(1-methylethenyl)cyclohexan-1-one
Molecular Weight:152.23344
Formula:C10H16O
CAS:
Isomeric SMILES:C[C@@H]1CC[C@H](CC1=O)C(=C)C
Canonical SMILES:CC1CCC(CC1=O)C(=C)C
InChI:InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.57 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.39 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11398
PubChem SID:13572
PubChem CID:22227
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
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
1C2241625,26,11,124429.7N_AN_AN_A
2C2251724,27,13,145530.2N_AN_AN_A
3C3271925,23,20,169943.3N_AN_AN_A
4C2231527,19,9,106644.1N_AN_AN_A
5C4191123,26,171010211.5N_AN_AN_A
6C3261824,19,22,158846.3N_AN_AN_A
7C4201227,21,1877147.5N_AN_AN_A
8C1211320,3,4,52221.1N_AN_AN_A
9C2181020,1,211110.5N_AN_AN_A
10O179191111N_AN_AN_AN_A
11C1221426,6,7,83315.1N_AN_AN_A
12H11524N_AN_A1.635N_AN_AN_A
13H12524N_AN_A1.885N_AN_AN_A
14H13625N_AN_A1.675N_AN_AN_A
15H14625N_AN_A1.925N_AN_AN_A
16H16827N_AN_A2.48N_AN_AN_A
17H9423N_AN_A2.095N_AN_AN_A
18H10423N_AN_A2.345N_AN_AN_A
19H15726N_AN_A2.39N_AN_AN_A
20H3221N_AN_A1.71N_AN_AN_A
21H4221N_AN_A1.71N_AN_AN_A
22H5221N_AN_A1.71N_AN_AN_A
23H6322N_AN_A1.16N_AN_AN_A
24H7322N_AN_A1.16N_AN_AN_A
25H8322N_AN_A1.16N_AN_AN_A
26H1118N_AN_A4.625N_AN_AN_A
27H2118N_AN_A4.875N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.120115136
C13N14 Mass data:162.153663514
C12N15 Mass data:152.120115136
C13N15 Mass data:162.153663514

Miscellanea

Order_Status:DONE
Organism:ago; bba; cal; cgb; cgl; dame; dcgr; dcin; ddha; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dyli; lpl; map; mbo; mma; mpa; mtc; mtu; oih; pha; pto; rsp; sac; sce; spo; tbr; tth; abo; aha; chu; fra; gfo; ko; mav; msm; saa; sao; dbmo; ftw; mbb
Location:Fridge C UW Box 6 B5
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_08053||cq_08050||cq_08039|
Comments: