Standard Compound Records

Database Entry: cq_03904

2D-Structure

3D-Structure

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Basic Information

Name:p-Tolualdehyde;p-Methylbenzaldehyde;4-Toluylaldehyde;p-Formyltoluene
Synonyms:p-Tolualdehyde;p-Methylbenzaldehyde;4-Toluylaldehyde;p-Formyltoluene;104-87-0;4-METHYLBENZALDEHYDE;4-Tolualdehyde;AI3-24380;Benzaldehyde, 4-methyl-;CCRIS 2942;EINECS 203-246-9;FEMA No. 3068;HSDB 5361;NSC 2224;p-Toluylaldehyde;p-Tolylaldehyde;para-Methylbenzaldehyde;para-Tolualdehyde;para-Toluyl aldehyde;4-methylbenzaldehyde
Molecular Weight:120.14852
Formula:C8H8O
CAS:104-87-0
Isomeric SMILES:CC1=CC=C(C=C1)C=O
Canonical SMILES:CC1=CC=C(C=C1)C=O
InChI:InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
Experimental Water Solubility:2270 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.48 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.26 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06758
PubChem SID:150815
PubChem CID:7725
ChemIDplus:000104870
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|4-METHYLBENZALDEHYDE||CPD-8773|
UM-BBD ID:|c0201|
BMRB ID:|p_tolualdehyde|

NMR related

MMCD Experimental_NMR: expnmr_00550 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171116,6,7,81124.3N_AN_AN_A
2C313811,16,422129.5N_AN_AN_A
3C314812,16,532129.5N_AN_AN_A
4C311713,15,244130.0N_AN_AN_A
5C312714,15,354130.0N_AN_AN_A
6C310615,9,166191.0N_AN_AN_A
7C4161017,13,1477144.0N_AN_AN_A
8C415911,12,1088134.0N_AN_AN_A
9O951099N_AN_AN_AN_A
10H6417N_AN_A2.41N_AN_A2.41
11H7417N_AN_A2.41N_AN_A2.41
12H8417N_AN_A2.41N_AN_A2.41
13H4313N_AN_A7.25N_AN_A7.31
14H5314N_AN_A7.25N_AN_A7.31
15H2211N_AN_A7.69N_AN_A7.76
16H3212N_AN_A7.69N_AN_A7.76
17H1110N_AN_A9.87N_AN_A9.97

Mass Spectra related

C12N14 Mass data:120.057514879
C13N14 Mass data:128.084353581
C12N15 Mass data:120.057514879
C13N15 Mass data:128.084353581

Miscellanea

Order_Status:DONE
Organism:aci; bha; bur; cal; ccr; cgb; ddha; dmgr; dncr; eba; ecsi; egar; ehvu; eosa; esbi; esof; etae; lpl; map; neu; nfa; psb; psp; pst; rso; sco; xac; xcb; xcc; azo; bam; bch; bcn; bpm; bxe; fal; hne; ko; lsa; lsl; msm; nmu; pfo; pol; reh; rha; xcv; bbt; csa; pap; pic; ret; sen
Location:Fridge C UW Box 5 C3
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: