Standard Compound Records

Database Entry: cq_05183

2D-Structure

3D-Structure

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Basic Information

Name:Leaf aldehyde;2-Hexenal, (2E)-
Synonyms:Leaf aldehyde;2-Hexenal, (2E)-;6728-26-3;C08497;hex-2-enal;trans-2-hexenal
Molecular Weight:98.143
Formula:C6H10O
CAS:6728-26-3
Isomeric SMILES:CCC\C=C\C=O
Canonical SMILES:CCCC=CC=O
InChI:InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
Experimental Water Solubility:
Predicted Water Solubility:5260 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.58 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08497
PubChem SID:10690
PubChem CID:5281168
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|TRANS-2-HEXENAL|
UM-BBD ID:
BMRB ID:|2_hexenal|

NMR related

MMCD Experimental_NMR: expnmr_00559 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O1171277N_AN_AN_AN_A
2C312811,13,166191.0N_AN_AN_A
3C313912,14,255132.5N_AN_AN_A
4C3141013,16,344154.5N_AN_AN_A
5C2161214,17,7,83335.4N_AN_AN_A
6C2171316,15,9,102223.0N_AN_AN_A
7C1151117,4,5,61114.2N_AN_AN_A
8H7516N_AN_A1.96N_AN_AN_A
9H8516N_AN_A1.96N_AN_AN_A
10H9617N_AN_A1.37N_AN_AN_A
11H10617N_AN_A1.37N_AN_AN_A
12H4415N_AN_A0.96N_AN_AN_A
13H5415N_AN_A0.96N_AN_AN_A
14H6415N_AN_A0.96N_AN_AN_A
15H1112N_AN_A9.68N_AN_AN_A
16H2213N_AN_A6.05N_AN_AN_A
17H3314N_AN_A6.65N_AN_AN_A

Mass Spectra related

C12N14 Mass data:98.0731649431
C13N14 Mass data:104.09329397
C12N15 Mass data:98.0731649431
C13N15 Mass data:104.09329397

Miscellanea

Order_Status:DONE
Organism:ath_tair; aful2234; meta; paer287
Location:Fridge C UW Box 5 J7
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: