Standard Compound Records

Database Entry: cq_04250

2D-Structure

3D-Structure

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Basic Information

Name:2-Methylbenzaldehyde;o-Toluic aldehyde;2-Formyltoluene;o-Tolualdehyde
Synonyms:2-Methylbenzaldehyde;o-Toluic aldehyde;2-Formyltoluene;o-Tolualdehyde;2-Tolualdehyde;529-20-4;AI3-21918;Benzaldehyde, 2-methyl-;CCRIS 4735;EINECS 208-452-2;FEMA No. 3068;NSC 103152;O-TOLUALDEHYDE;o-Methylbenazldehyde;o-Methylbenzaldehyde;o-Tolualdehyde (8CI);o-Toluylaldehyde;o-Tolylaldehyde;2-methylbenzaldehyde
Molecular Weight:120.14852
Formula:C8H8O
CAS:529-20-4
Isomeric SMILES:CC1=CC=CC=C1C=O
Canonical SMILES:CC1=CC=CC=C1C=O
InChI:InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
Experimental Water Solubility:
Predicted Water Solubility:1180 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):2.26 [SANGSTER (1994)]
Predicted LogP(octanol-water):1.91 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07214
PubChem SID:154023
PubChem CID:10722
ChemIDplus:000529204
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0250|
BMRB ID:|o_tolualdehyde|

NMR related

MMCD Experimental_NMR: expnmr_00579 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171516,6,7,81121.6N_AN_A19.4
2C3121011,14,322134.5N_AN_A134.5
3C311912,13,233126.5N_AN_A128.5
4C3141212,16,544129.5N_AN_A131.8
5C3131111,15,455130.0N_AN_A131.0
6C310815,9,166191.0N_AN_A195.0
7C4161417,14,1577139.5N_AN_A140.5
8C4151313,10,1688135.5N_AN_A135.9
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
13H3312N_AN_A7.37N_AN_AN_A
14H2211N_AN_A7.26N_AN_AN_A
15H5514N_AN_A7.25N_AN_AN_A
16H4413N_AN_A7.69N_AN_AN_A
17H1110N_AN_A10.25N_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 G7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: