Standard Compound Records

Database Entry: cq_09932

2D-Structure

3D-Structure

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Basic Information

Name:3-Methylsalicylate
Synonyms:3-Methylsalicylate;45848-87-1;C14088;2-hydroxy-3-methyl-benzoic acid;3-Cresotinic acid;2,3-cresotate;2,3-cresotic acid;2,3-cresotinate;2,3-cresotinic acid;2-hydroxy-3-methyl-benzoate;2-hydroxy-3-methylbenzoate;2-hydroxy-3-methylbenzoic acid;2-hydroxy-m-toluate;2-hydroxy-m-toluic acid;3-Cresotinate;3-methyl-2-hydroxybenzoate;3-methyl-2-hydroxybenzoic acid;3-methylsalicylic acid;Hydroxytoluic acid;beta-cresotinate;beta-cresotinic acid;o-Cresotic acid;o-Cresotinic acid;o-Homosalicylic acid
Molecular Weight:152.14732
Formula:C8H8O3
CAS:45848-87-1;83-40-9
Isomeric SMILES:CC1=CC=CC(=C1O)C(=O)O
Canonical SMILES:CC1=CC=CC(=C1O)C(=O)O
InChI:InChI=1/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:2.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.86 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.38 [Predicted by ALOGPS]; 2.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C14088
PubChem SID:854324
PubChem CID:6738
ChemIDplus:
CHEBI:
HMDB:|HMDB02390|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0719|
BMRB ID:|3_methylsalicylic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00638 ||

HMDB_EXPERIMENTAL_HSQC: HMDB02390||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191718,6,7,81118.1N_AN_A15.0
2C3121014,13,322121.0N_AN_A118.3
3C3141212,18,533135.5N_AN_A136.1
4C3131112,17,444128.5N_AN_A127.7
5C4181619,14,1655126.0N_AN_A125.5
6C4171513,16,1566115.0N_AN_A112.1
7C4161418,17,1177162.0N_AN_A159.6
8C4151317,10,988169.5N_AN_A172.3
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
15H3312N_AN_A6.91N_AN_AN_A
16H5514N_AN_A7.23N_AN_AN_A
17H4413N_AN_A7.88N_AN_AN_A
18H2211N_AN_A9.83N_AN_AN_A
19H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02390||

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; bba; bbr; bhe; bja; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bur; ccr; cef; cgb; cgl; chy; cjk; cne; cps; cta; cte; cvi; daga; dame; dcnb; ddha; deh; det; dfru; dme; dmgr; dncr; dvu; dyli; eba; ecc; ece; ecj; eco; ecs; ecsi; egma; egra; ehvu; emtr; eosa; epta; esbi; estu; etae; gsu; gvi; hma; ilo; l; f; lpn; lpp; map; mbo; mlo; mpa; mtu; ngo; nma; nme; nph; nwi; oih; pfl; pha; ppu; psb; psp; pst; pub; rba; reu; rpa; rso; rsp; sak; sco; sec; sil; sme; spt; stm; stt; sty; tvo; vfi; xac; xcb; xcc; zmo; aau; aav; abo; aha; aph; azo; bam; bch; bci; bcn; bmf; bpm; bte; btl; bxe; cff; cno; cya; cyb; ech; emte; fal; fra; fth; gfo; hac; hch; hne; hpa; hwa; ko; lpf; lwe; mav; mes; mge; msm; mst; mxa; nse; pen; pol; reh; ret; rfr; rha; rpb; rpc; rpd; rpe; saa; sao; sat; sgl; spd; sru; tbr; hsa; afm; ani; aor; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; ccv; cha; cjd; cjj; ckl; cmi; fps; ftw; hbu; mbb; mms; mmw; mpt; nha; pap; rde; rme; sen; sit; tet; ypi
Location:Fridge C UW Box 6 E6
Isomer:
Salt:
Data Source:kegg;hmdb;um-bbd
Similar Structure:
Comments: