Standard Compound Records

Database Entry: cq_06562

2D-Structure

3D-Structure

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Basic Information

Name:Pulegone;(+)-Pulegone
Synonyms:Pulegone;(+)-Pulegone;89-82-7;C09893;(5S)-2-isopropylidene-5-methyl-cyclohexan-1-one;(5S)-5-methyl-2-propan-2-ylidene-cyclohexan-1-one
Molecular Weight:152.23344
Formula:C10H16O
CAS:89-82-7
Isomeric SMILES:C[C@@H]1CCC(=C(C)C)C(=O)C1
Canonical SMILES:CC1CCC(=C(C)C)C(=O)C1
InChI:InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:276 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.08 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):2.36 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09893
PubChem SID:12079
PubChem CID:442495
ChemIDplus:
CHEBI:35596
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-4942|
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
1C419918,25,2099136.0N_AN_AN_A
2C418819,24,171010199.0N_AN_AN_A
3C2251419,26,12,135524.2N_AN_AN_A
4C4201019,21,2277139.5N_AN_AN_A
5C2241318,27,10,116651.7N_AN_AN_A
6O177181111N_AN_AN_AN_A
7C2261525,27,14,154437.7N_AN_AN_A
8C1211120,1,2,31118.9N_AN_AN_A
9C1221120,4,5,62118.9N_AN_AN_A
10C3271624,26,23,168833.9N_AN_AN_A
11C1231227,7,8,93320.2N_AN_AN_A
12H12425N_AN_A1.91N_AN_AN_A
13H13425N_AN_A2.01N_AN_AN_A
14H10324N_AN_A2.775N_AN_AN_A
15H11324N_AN_A3.025N_AN_AN_A
16H14526N_AN_A1.165N_AN_AN_A
17H15526N_AN_A1.415N_AN_AN_A
18H1121N_AN_A1.71N_AN_AN_A
19H2121N_AN_A1.71N_AN_AN_A
20H3121N_AN_A1.71N_AN_AN_A
21H4122N_AN_A1.71N_AN_AN_A
22H5122N_AN_A1.71N_AN_AN_A
23H6122N_AN_A1.71N_AN_AN_A
24H16627N_AN_A1.88N_AN_AN_A
25H7223N_AN_A1.06N_AN_AN_A
26H8223N_AN_A1.06N_AN_AN_A
27H9223N_AN_A1.06N_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:map; ko
Location:Fridge C UW Box 6 A7
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: