Standard Compound Records

Database Entry: cq_09947

2D-Structure

3D-Structure

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Basic Information

Name:4-Methylsalicylate;m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid
Synonyms:4-Methylsalicylate;m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid;2,4-Cresotic acid;2-Hydroxy-p-toluic acid;4-10-00-00617 (Beilstein Handbook Reference);4-METHYLSALICYLIC ACID;4-Methyl-2-hydroxybenzoic acid;50-85-1;AI3-25424;BRN 2208140;Benzoic acid, 2-hydroxy-4-methyl- (9CI);EINECS 200-068-3;NSC 16634;gamma-Cresotic acid;m-Cresotinic acid;m-Homosalicylic acid;2-hydroxy-4-methyl-benzoic acid
Molecular Weight:152.14732
Formula:C8H8O3
CAS:50-85-1
Isomeric SMILES:CC1=CC(=C(C=C1)C(=O)O)O
Canonical SMILES:CC1=CC(=C(C=C1)C(=O)O)O
InChI:InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
Experimental Water Solubility:1.01E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.53 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.99 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.56 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14103
PubChem SID:148578
PubChem CID:5788
ChemIDplus:000050851
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0705|
BMRB ID:|4_methylsalicylic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00642 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191718,6,7,81124.6N_AN_A21.5
2C3131112,18,422121.5N_AN_A119.9
3C3121013,17,333131.5N_AN_A130.0
4C3141218,16,544114.5N_AN_A117.0
5C4181619,13,1455145.0N_AN_A146.1
6C4171512,16,1566112.5N_AN_A110.1
7C4161414,17,1177162.0N_AN_A161.5
8C4151317,10,988169.5N_AN_A172.1
9O11916,299N_AN_AN_AN_A
10O10815,11010N_AN_AN_AN_A
11O97151110N_AN_AN_AN_A
12H6619N_AN_A2.35N_AN_AN_A
13H7619N_AN_A2.35N_AN_AN_A
14H8619N_AN_A2.35N_AN_AN_A
15H4413N_AN_A6.83N_AN_AN_A
16H3312N_AN_A7.84N_AN_AN_A
17H5514N_AN_A6.74N_AN_AN_A
18H2211N_AN_A9.83N_AN_AN_A
19H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.047344123
C13N14 Mass data:160.074182826
C12N15 Mass data:152.047344123
C13N15 Mass data:160.074182826

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bbr; bhe; bja; bmb; bme; bms; bpa; bpe; bqu; bur; cef; cgb; cgl; cne; dcnb; ddha; dmgr; dncr; eba; ece; ecs; ecsi; egma; egra; ehvu; emtr; eosa; epta; esbi; estu; etae; map; mlo; nwi; ppu; pub; reu; rpa; rso; sco; sec; sil; sme; spt; stm; stt; sty; aav; azo; bam; bch; bcn; bmf; bxe; fra; ko; mes; pol; reh; ret; rfr; rha; rpb; rpc; rpd; rpe; rsp; sgl; afm; ani; aor; bbt; bra; mmw; nha; pen; rde; sen; sit; tet
Location:Fridge C UW Box 6 F7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: