Standard Compound Records

Database Entry: cq_04245

2D-Structure

3D-Structure

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Basic Information

Name:3-Methylbenzaldehyde;m-Tolualdehyde
Synonyms:3-Methylbenzaldehyde;m-Tolualdehyde;3-Tolylaldehyde;620-23-5;AI3-02278;Benzaldehyde, 3-methyl-;EINECS 210-632-0;FEMA No. 3068;M-TOLUALDEHYDE;NSC 1244;NSC 89859;m-Methylbenzaldehyde;m-Tolyl aldehyde;3-methylbenzaldehyde
Molecular Weight:120.14852
Formula:C8H8O
CAS:620-23-5
Isomeric SMILES:CC1=CC=CC(=C1)C=O
Canonical SMILES:CC1=CC=CC(=C1)C=O
InChI:InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
Experimental Water Solubility:
Predicted Water Solubility:1690 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.26 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07209
PubChem SID:155419
PubChem CID:12105
ChemIDplus:000620235
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|3-METHYLBENZALDEHYDE||CPD-8774|
UM-BBD ID:|c0242|
BMRB ID:|m_tolualdehyde|

NMR related

MMCD Experimental_NMR: expnmr_00575 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171516,6,7,81124.3N_AN_AN_A
2C311913,12,222129.0N_AN_A128.8
3C3131111,16,433135.0N_AN_A135.2
4C3121011,15,344127.0N_AN_A127.0
5C3141216,15,555130.0N_AN_A129.9
6C310815,9,166191.0N_AN_AN_A
7C4161417,13,1477139.0N_AN_A138.8
8C4151312,14,1088137.0N_AN_A136.5
9O971099N_AN_AN_AN_A
10H6617N_AN_A2.35N_AN_AN_A
11H7617N_AN_A2.35N_AN_AN_A
12H8617N_AN_A2.35N_AN_AN_A
13H2211N_AN_A7.33N_AN_AN_A
14H4413N_AN_A7.34N_AN_AN_A
15H3312N_AN_A7.62N_AN_AN_A
16H5514N_AN_A7.61N_AN_AN_A
17H1110N_AN_A9.87N_AN_AN_A

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 F4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: