Standard Compound Records

Database Entry: cq_10408

2D-Structure

3D-Structure

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Basic Information

Name:trans-2-hexenol
Synonyms:trans-2-hexenol;(E)-2-HEXENOL;2-Hexen-1-ol, (2E)-;2-Hexen-1-ol, (E)-;2-Hexen-1-ol, trans-;4-01-00-02138 (Beilstein Handbook Reference);928-95-0;AI3-34792;BRN 1719709;EINECS 213-191-2;FEMA No. 2562;trans-2-Hexenol;trans-2-Hexenol (natural);trans-Hex-2-en-1-ol;hex-2-en-1-ol
Molecular Weight:100.15888
Formula:C6H12O
CAS:928-95-0
Isomeric SMILES:CCCC=CCO
Canonical SMILES:CCCC=CCO
InChI:InChI=1/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
Experimental Water Solubility:
Predicted Water Solubility:1.6E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.61 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:156915
PubChem CID:13577
ChemIDplus:000928950
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|TRANS-2-HEXENOL|
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
1C1161119,4,5,61114.2N_AN_AN_A
2C2191416,18,11,122223.3N_AN_AN_A
3C2181319,15,9,103335.9N_AN_AN_A
4C3151018,14,344128.5N_AN_AN_A
5C314915,17,255129.0N_AN_AN_A
6C2171214,13,7,86665.4N_AN_AN_A
7O13817,177N_AN_AN_AN_A
8H4416N_AN_A0.96N_AN_AN_A
9H5416N_AN_A0.96N_AN_AN_A
10H6416N_AN_A0.96N_AN_AN_A
11H11719N_AN_A1.37N_AN_AN_A
12H12719N_AN_A1.37N_AN_AN_A
13H9618N_AN_A1.96N_AN_AN_A
14H10618N_AN_A1.96N_AN_AN_A
15H3315N_AN_A5.69N_AN_AN_A
16H2214N_AN_A5.67N_AN_AN_A
17H7517N_AN_A4.2N_AN_AN_A
18H8517N_AN_A4.2N_AN_AN_A
19H1113N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:100.088815007
C13N14 Mass data:106.108944034
C12N15 Mass data:100.088815007
C13N15 Mass data:106.108944034

Miscellanea

Order_Status:DONE
Organism:ath_tair; aful2234; paer287
Location:Fridge C UW Box 6 G7
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:
Comments: