Standard Compound Records

Database Entry: cq_04288

2D-Structure

3D-Structure

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Basic Information

Name:Limonene-1,2-epoxide;Limonene oxide;(4R)-Limonene-1,2-epoxide
Synonyms:Limonene-1,2-epoxide;Limonene oxide;(4R)-Limonene-1,2-epoxide;1195-92-2;C07271;(4R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane;(4R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane;(4R)-1-methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane
Molecular Weight:152.23344
Formula:C10H16O
CAS:1195-92-2
Isomeric SMILES:CC(=C)[C@@H]1CCC2(C(C1)O2)C
Canonical SMILES:CC(=C)C1CCC2(C(C1)O2)C
InChI:InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:137 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.43 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07271
PubChem SID:9480
PubChem CID:441245
ChemIDplus:
CHEBI:35672
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-8221|
UM-BBD ID:|c0672|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4271925,17,23,21101062.6N_AN_AN_A
2C3251727,17,24,159964.6N_AN_AN_A
3O17927,251111N_AN_AN_AN_A
4C2231527,22,11,125535.5N_AN_AN_A
5C1211327,6,7,83320.7N_AN_AN_A
6C2241625,26,13,146631.4N_AN_AN_A
7C2221423,26,9,104424.2N_AN_AN_A
8C3261824,22,19,168842.2N_AN_AN_A
9C4191126,18,2077147.5N_AN_AN_A
10C2181019,1,211110.5N_AN_AN_A
11C1201219,3,4,52221.4N_AN_AN_A
12H15725N_AN_A2.86N_AN_AN_A
13H11523N_AN_A1.405N_AN_AN_A
14H12523N_AN_A1.655N_AN_AN_A
15H6321N_AN_A1.31N_AN_AN_A
16H7321N_AN_A1.31N_AN_AN_A
17H8321N_AN_A1.31N_AN_AN_A
18H13624N_AN_A1.445N_AN_AN_A
19H14624N_AN_A1.695N_AN_AN_A
20H9422N_AN_A1.315N_AN_AN_A
21H10422N_AN_A1.565N_AN_AN_A
22H16826N_AN_A2.12N_AN_AN_A
23H3220N_AN_A1.71N_AN_AN_A
24H4220N_AN_A1.71N_AN_AN_A
25H5220N_AN_A1.71N_AN_AN_A
26H1118N_AN_A4.67N_AN_AN_A
27H2118N_AN_A4.66N_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:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cgb; cgl; cme; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mbb; mfa; mms; ots; sen; ypi
Location:Fridge C UW Box 5 G4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:|cq_14093|
Comments: