Standard Compound Records

Database Entry: cq_05178

2D-Structure

3D-Structure

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Basic Information

Name:Leaf alcohol;3-Hexen-1-ol;3-Hexenol;3-Hexen-1-ol, (Z)-;3-Hexen-1-ol, cis-
Synonyms:Leaf alcohol;3-Hexen-1-ol;3-Hexenol;3-Hexen-1-ol, (Z)-;3-Hexen-1-ol, cis-;928-96-1;C08492;hex-3-en-1-ol
Molecular Weight:100.15888
Formula:C6H12O
CAS:928-96-1
Isomeric SMILES:CC\C=C/CCO
Canonical SMILES:CCC=CCCO
InChI:InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
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:C08492
PubChem SID:10685
PubChem CID:5281167
ChemIDplus:
CHEBI:28857
HMDB:
PDB Component ID:
MetaCyc ID:|CIS-3-HEXENOL|
UM-BBD ID:
BMRB ID:|cis_3_hexen_1_ol|

NMR related

MMCD Experimental_NMR: expnmr_00486 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1161118,4,5,61114.3N_AN_AN_A
2C2181316,14,9,102220.5N_AN_AN_A
3C314918,15,233128.0N_AN_AN_A
4C3151014,19,344128.0N_AN_AN_A
5C2191415,17,11,125530.6N_AN_AN_A
6C2171219,13,7,86662.6N_AN_AN_A
7O13817,177N_AN_AN_AN_A
8H4416N_AN_A1.06N_AN_AN_A
9H5416N_AN_A1.06N_AN_AN_A
10H6416N_AN_A1.06N_AN_AN_A
11H9618N_AN_A2.0N_AN_AN_A
12H10618N_AN_A2.0N_AN_AN_A
13H11719N_AN_A2.15N_AN_AN_A
14H12719N_AN_A2.15N_AN_AN_A
15H7517N_AN_A3.57N_AN_AN_A
16H8517N_AN_A3.57N_AN_AN_A
17H2214N_AN_A5.42N_AN_AN_A
18H3315N_AN_A5.42N_AN_AN_A
19H1113N_AN_A4.78N_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 5 I2
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: