Standard Compound Records

Database Entry: cq_06542

2D-Structure

3D-Structure

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Basic Information

Name:beta-Ocimene
Synonyms:beta-Ocimene;13877-91-3;C09873;3,7-dimethylocta-1,3,6-triene
Molecular Weight:136.23404
Formula:C10H16
CAS:13877-91-3
Isomeric SMILES:CC(=CC\C=C(/C)\C=C)C
Canonical SMILES:CC(=CCC=C(C)C=C)C
InChI:InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
Experimental Water Solubility:
Predicted Water Solubility:2.01 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.80 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C09873
PubChem SID:12059
PubChem CID:5281553
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-4889|
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
1C4211219,18,231010135.0N_AN_AN_A
2C3191021,26,488131.0N_AN_AN_A
3C318921,17,355138.5N_AN_AN_A
4C1231421,6,7,84416.4N_AN_AN_A
5C2261619,20,15,166624.4N_AN_AN_A
6C217818,1,211116.0N_AN_AN_A
7C3201126,22,577122.5N_AN_AN_A
8C4221320,24,2599133.0N_AN_AN_A
9C1241522,9,10,112225.7N_AN_AN_A
10C1251522,12,13,143219.7N_AN_AN_A
11H6523N_AN_A1.71N_AN_AN_A
12H7523N_AN_A1.71N_AN_AN_A
13H8523N_AN_A1.71N_AN_AN_A
14H15726N_AN_A2.63N_AN_AN_A
15H16726N_AN_A2.63N_AN_AN_A
16H9624N_AN_A1.71N_AN_AN_A
17H10624N_AN_A1.71N_AN_AN_A
18H11624N_AN_A1.71N_AN_AN_A
19H12625N_AN_A1.71N_AN_AN_A
20H13625N_AN_A1.71N_AN_AN_A
21H14625N_AN_A1.71N_AN_AN_A
22H4319N_AN_A5.345N_AN_AN_A
23H3218N_AN_A6.25N_AN_AN_A
24H1117N_AN_A5.16N_AN_AN_A
25H2117N_AN_A5.02N_AN_AN_A
26H5420N_AN_A5.21N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.125200514
C13N14 Mass data:146.158748892
C12N15 Mass data:136.125200514
C13N15 Mass data:146.158748892

Miscellanea

Order_Status:DONE
Organism:ath_tair
Location:Fridge C UW Box 5 J1
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:|cq_19014|
Comments: