Standard Compound Records

Database Entry: cq_00617

2D-Structure

3D-Structure

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Basic Information

Name:Cinnamaldehyde
Synonyms:Cinnamaldehyde;104-55-2;C00903;3-phenylacrylaldehyde;3-phenylprop-2-enal;(2E)-3-Phenyl-2-propenal;(2E)-3-phenylacrylaldehyde;(E)-3-Phenyl-2-propenal;(E)-3-Phenylpropenal;(E)-Cinnamaldehyde;3-Fenylpropenal;3-PHENYL-2-PROPENAL;3-Phenyl-2-propen-1-al;3-Phenyl-2-propenaldehyde;3-Phenylacrolein;3-Phenylpropenal;Abion CA;Aldehyd skoricovy;Benzylideneacetaldehyde;CNMA;Cassia aldehyde;Cinnamal;Cinnamic aldehyde;Cinnamyl aldehyde;Cinnamylaldehyde;Cinnemaldehyde;Hefty Dog and Cat Repellent;Phenylacrolein;Zimtaldehyde;beta-Phenylcrolein;trans-3-Phenyl-2-propenal;trans-Cinnamaldehyde;trans-Cinnamic aldehyde;trans-Cinnamylaldehyde;(E)-3-phenylprop-2-enal
Molecular Weight:132.15922
Formula:C9H8O
CAS:104-55-2
Isomeric SMILES:C1=CC=C(C=C1)\C=C\C=O
Canonical SMILES:C1=CC=C(C=C1)C=CC=O
InChI:InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Experimental Water Solubility:1.42 mg/mL at 25 oC [VALVANI,SC et al. (1981)]
Predicted Water Solubility:0.412 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.90 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.00 [Predicted by ALOGPS]; 2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00903
PubChem SID:4158
PubChem CID:637511
ChemIDplus:
CHEBI:16731
HMDB:|HMDB03441|
PDB Component ID:
MetaCyc ID:|CINNAMALDEHYDE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00305 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121013,14,311128.0N_AN_A131.0
2C3131112,16,422128.5N_AN_A128.5
3C3141112,17,532128.5N_AN_A128.5
4C3161313,18,755126.5N_AN_A129.0
5C3171314,18,865126.5N_AN_A129.0
6C311915,10,244129.0N_AN_A128.2
7C3151211,18,677152.5N_AN_A152.5
8C310811,9,188191.0N_AN_A193.5
9C4181416,17,1599135.0N_AN_A134.1
10O97101010N_AN_AN_AN_A
11H3312N_AN_A7.33N_AN_AN_A
12H4413N_AN_A7.39N_AN_AN_A
13H5414N_AN_A7.39N_AN_AN_A
14H7616N_AN_A7.54N_AN_AN_A
15H8617N_AN_A7.54N_AN_AN_A
16H2211N_AN_A6.63N_AN_AN_A
17H6515N_AN_A7.58N_AN_AN_A
18H1110N_AN_A9.68N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03441||

C12N14 Mass data:132.057514879
C13N14 Mass data:141.087708419
C12N15 Mass data:132.057514879
C13N15 Mass data:141.087708419

Miscellanea

Order_Status:DONE
Organism:cal; ebna; egma; egra; emtr; etae; map; ko; hsa; gmet269799; hpy; mlot381; reut264198; save227882; spo
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: