Standard Compound Records

Database Entry: cq_01139

2D-Structure

3D-Structure

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Basic Information

Name:(-)-Carvone;(4R)-Carvone
Synonyms:(-)-Carvone;(4R)-Carvone;6485-40-1;C01767;(5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-one;(5R)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-one;(5R)-2-methyl-5-(1-methylethenyl)cyclohex-2-en-1-one
Molecular Weight:150.21756
Formula:C10H14O
CAS:6485-40-1
Isomeric SMILES:CC1=CC[C@H](CC1=O)C(=C)C
Canonical SMILES:CC1=CCC(CC1=O)C(=C)C
InChI:InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
Experimental Water Solubility:1310 mg/L [SUZUKI,T (1991)]
Predicted Water Solubility:1.17 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.71 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):2.77 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01767
PubChem SID:4900
PubChem CID:439570
ChemIDplus:
CHEBI:15400
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|R_carvone|

NMR related

MMCD Experimental_NMR: expnmr_00524 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3251824,23,20,149943.2N_AN_A42.7
2C2241725,18,12,136641.6N_AN_A43.2
3C2231625,17,10,115530.9N_AN_A31.4
4C4201325,22,1677149.0N_AN_A146.8
5C4181124,19,151010199.0N_AN_A198.4
6C3171023,19,344134.5N_AN_A144.0
7C1221520,7,8,92221.2N_AN_A20.5
8C216920,1,211107.5N_AN_A110.5
9C4191218,17,2188135.5N_AN_A135.4
10O158181111N_AN_AN_AN_A
11C1211419,4,5,63315.9N_AN_A15.7
12H14725N_AN_A2.43N_AN_AN_A
13H12624N_AN_A2.815N_AN_AN_A
14H13624N_AN_A3.065N_AN_AN_A
15H10523N_AN_A1.835N_AN_AN_A
16H11523N_AN_A2.085N_AN_AN_A
17H7422N_AN_A1.71N_AN_AN_A
18H8422N_AN_A1.71N_AN_AN_A
19H9422N_AN_A1.71N_AN_AN_A
20H4321N_AN_A1.93N_AN_AN_A
21H5321N_AN_A1.93N_AN_AN_A
22H6321N_AN_A1.93N_AN_AN_A
23H3217N_AN_A6.345N_AN_AN_A
24H1116N_AN_A4.625N_AN_AN_A
25H2116N_AN_A4.875N_AN_AN_A

Mass Spectra related

C12N14 Mass data:150.104465071
C13N14 Mass data:160.138013449
C12N15 Mass data:150.104465071
C13N15 Mass data:160.138013449

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; fal; fra; gfo; ko; mav; msm; rha; saa; sao; dbmo; ftw; mbb
Location:Fridge C UW Box 2 G6
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_08022|
Comments: