Standard Compound Records

Database Entry: cq_01629

2D-Structure

3D-Structure

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Basic Information

Name:Coniferyl aldehyde;Coniferaldehyde;4-Hydroxy-3-methoxycinnamaldehyde;Ferulaldehyde
Synonyms:Coniferyl aldehyde;Coniferaldehyde;4-Hydroxy-3-methoxycinnamaldehyde;Ferulaldehyde;4'-Hydroxy-3'-methoxycinnamaldehyde;4-HYDROXY-3-METHOXYCINNAMALDEHYDE;458-36-6;EINECS 207-278-4;3-(4-hydroxy-3-methoxy-phenyl)acrylaldehyde;3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal;4-hydroxy-3-methoxycinnamic aldehyde
Molecular Weight:178.1846
Formula:C10H10O3
CAS:458-36-6
Isomeric SMILES:COC1=C(C=CC(=C1)C=CC=O)O
Canonical SMILES:COC1=C(C=CC(=C1)C=CC=O)O
InChI:InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
Experimental Water Solubility:
Predicted Water Solubility:5310 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.16 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02666
PubChem SID:153213
PubChem CID:9984
ChemIDplus:000458366
CHEBI:16547
HMDB:
PDB Component ID:
MetaCyc ID:|CONIFERYL-ALDEHYDE|
UM-BBD ID:
BMRB ID:|coniferaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00451 || expnmr_00621 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1232113,8,9,101156.1N_AN_A55.9
2C3181616,22,644120.0N_AN_A124.0
3C3161418,20,455117.0N_AN_A115.0
4C3191722,21,777112.0N_AN_A109.6
5C3151317,14,322129.0N_AN_A126.1
6C3171515,22,533152.5N_AN_A153.4
7C3141215,11,266191.0N_AN_A193.8
8C4222018,19,1788129.0N_AN_A126.5
9C4201816,21,1299145.0N_AN_A147.0
10C4211919,20,131010151.5N_AN_A149.1
11O121020,11212N_AN_AN_AN_A
12O119141111N_AN_AN_AN_A
13O131123,211313N_AN_AN_AN_A
14H8823N_AN_A3.83N_AN_AN_A
15H9823N_AN_A3.83N_AN_AN_A
16H10823N_AN_A3.83N_AN_AN_A
17H6618N_AN_A6.79N_AN_AN_A
18H4416N_AN_A6.99N_AN_AN_A
19H7719N_AN_A7.16N_AN_AN_A
20H3315N_AN_A6.63N_AN_AN_A
21H5517N_AN_A7.58N_AN_AN_A
22H2214N_AN_A9.68N_AN_AN_A
23H1112N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:178.062994187
C13N14 Mass data:188.096542565
C12N15 Mass data:178.062994187
C13N15 Mass data:188.096542565

Miscellanea

Order_Status:DONE
Organism:ath; bur; cal; cho; cpv; ddha; dkwa; ebna; ecsi; egma; egra; elco; eles; elsa; emtr; eppa; epta; etae; map; psp; dkla; dmgr; dyli; ko; osa; asp62977; bjap224911; bmal243160; bpse28450; caulo; cglu196627; ctet212717; fnuc190304; gkau235909; hmar272569; iloi283942; lpne272624; mace188937; oihe182710; parc259536; rpal258594; save227882; scoe1902; sepi176280; sone211586; spom246200; vfis312309; afm; pic; spo
Location:Fridge C UW Box 3 D3
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: