Standard Compound Records

Database Entry: cq_09931

2D-Structure

3D-Structure

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Basic Information

Name:3-Methylsalicylaldehyde;2-Hydroxy-3-methylbenzaldehyde
Synonyms:3-Methylsalicylaldehyde;2-Hydroxy-3-methylbenzaldehyde;824-42-0;C14087;2-hydroxy-3-methyl-benzaldehyde
Molecular Weight:136.14792
Formula:C8H8O2
CAS:824-42-0
Isomeric SMILES:CC1=CC=CC(=C1O)C=O
Canonical SMILES:CC1=CC=CC(=C1O)C=O
InChI:InChI=1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
Experimental Water Solubility:
Predicted Water Solubility:0.29 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.66 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14087
PubChem SID:854323
PubChem CID:522777
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0718|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181617,6,7,81118.1N_AN_A15.0
2C3121014,13,322122.0N_AN_A119.3
3C3141212,17,533136.0N_AN_A137.8
4C3131112,16,444128.5N_AN_A131.4
5C311916,9,255191.0N_AN_A196.7
6C4171518,14,1566126.5N_AN_A126.8
7C4161413,11,1577129.0N_AN_A120.0
8C4151317,16,1088161.5N_AN_A159.9
9O10815,11010N_AN_AN_AN_A
10O971199N_AN_AN_AN_A
11H6618N_AN_A2.35N_AN_AN_A
12H7618N_AN_A2.35N_AN_AN_A
13H8618N_AN_A2.35N_AN_AN_A
14H3312N_AN_A6.89N_AN_AN_A
15H5514N_AN_A7.17N_AN_AN_A
16H4413N_AN_A7.45N_AN_AN_A
17H2211N_AN_A10.25N_AN_AN_A
18H1110N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.052429501
C13N14 Mass data:144.079268203
C12N15 Mass data:136.052429501
C13N15 Mass data:144.079268203

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; atc; atu; bba; bbr; bce; bcl; bcz; bja; bld; bma; bmb; bme; bms; bpa; bpe; bps; ccr; cgb; cgl; chy; cjk; cne; cps; cta; ctc; cte; cvi; daga; dame; deh; det; dfru; dme; dmgr; dncr; dtni; dvu; dyli; eca; ecc; ece; ecj; eco; ecs; fnu; ftu; gsu; gvi; hal; hma; ilo; lpf; lpn; lpp; mac; map; mba; mbo; mja; ka; mmp; mpa; mth; mtu; nfa; ngo; nma; nme; nph; oih; pab; pfl; pgi; pha; pmu; ppu; psb; psp; pst; rba; reu; rpa; rso; rsp; sak; sec; sfl; sfx; sil; sme; spb; spt; spz; stm; stt; sty; tfu; tvo; vfi; xac; xcb; xcc; yps; zmo; aau; abo; ago; aha; aph; azo; bcc; bci; bmf; bpm; bte; btl; bxe; cal; cff; cno; cpf; cya; cyb; ech; emte; fal; fra; ftf; fth; gbe; gfo; hac; hch; hne; hpa; hwa; ko; ldb; lsl; lwe; mav; mes; mge; mka; msm; mst; mxa; nse; osa; pen; pol; rde; reh; ret; rha; rle; rpb; rpc; saa; sao; sat; sce; spd; sru; tbr; afm; ani; aor; apl; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cha; cjd; cjj; ckl; cmi; dno; dsy; eli; fps; ftl; ftw; hbu; llm; mbb; mms; mpt; msi; nar; nis; nmc; ots; pap; rci; rme; rpd; rpe; sen; shn; sit; spf; sun; syr; syx; vok; yen; ypi
Location:Fridge C UW Box 6 E7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: