Standard Compound Records

Database Entry: cq_01760

2D-Structure

3D-Structure

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Basic Information

Name:2,3-Dihydroxytoluene;3-Methylcatechol
Synonyms:2,3-Dihydroxytoluene;3-Methylcatechol;1,2-Benzenediol, 3-methyl-;1,2-Dihydroxy-3-methylbenzene;2,3-Toluenediol;3-METHYL CATECHOL;3-Methyl-1,2-benzenediol;3-Methyl-1,2-dihydroxybenzene;3-Methylpyrocatechol;4-06-00-05860 (Beilstein Handbook Reference);488-17-5;AI3-61047;BRN 0774602;Catechol, 3-methyl-;Dihydroxytoluene;EINECS 207-672-6;NSC 66523;Pyrocatechol, 3-methyl-;3-methylbenzene-1,2-diol
Molecular Weight:124.13722
Formula:C7H8O2
CAS:488-17-5
Isomeric SMILES:CC1=C(C(=CC=C1)O)O
Canonical SMILES:CC1=C(C(=CC=C1)O)O
InChI:InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
Experimental Water Solubility:
Predicted Water Solubility:2.79E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.58 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02923
PubChem SID:153521
PubChem CID:340
ChemIDplus:000488175
CHEBI:18404
HMDB:
PDB Component ID:|MBD|
MetaCyc ID:|CPD-111|
UM-BBD ID:|c0125|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00431 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171516,6,7,81118.4N_AN_A15.5
2C311913,12,322122.5N_AN_A120.4
3C3131111,16,533123.0N_AN_A123.0
4C3121011,14,444114.5N_AN_A113.1
5C4161417,13,1555127.5N_AN_A124.8
6C4141212,15,966147.0N_AN_A141.9
7C4151316,14,1077147.0N_AN_A142.9
8O9714,188N_AN_AN_AN_A
9O10815,299N_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
13H3311N_AN_A6.53N_AN_AN_A
14H5513N_AN_A6.45N_AN_AN_A
15H4412N_AN_A6.37N_AN_AN_A
16H119N_AN_A9.83N_AN_AN_A
17H2210N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:124.052429501
C13N14 Mass data:131.075913366
C12N15 Mass data:124.052429501
C13N15 Mass data:131.075913366

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bba; bbr; bhe; bja; bmb; bme; bms; bpa; bpe; bqu; bur; cal; cef; cgb; cgl; cne; dar; dcnb; ddha; dmgr; dncr; eba; ece; ecs; ecsi; egma; egra; ehvu; emtr; eosa; epta; esbi; estu; etae; ftu; map; mlo; nwi; ppu; pub; reu; rpa; rso; rsp; sai; sco; sec; sil; sme; spt; sso; stm; sto; stt; sty; vfi; aav; art; azo; bam; bch; bcn; bmf; bxe; dge; fra; ftf; fth; ftl; jan; ko; mav; mes; msm; pol; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rxy; sgl; sit; xac; xcb; xcc; xcv; xoo; aful2234; anae240017; bbac264462; bjap224911; bpse28450; bsui204722; ceff196164; cglu196627-1; cglu196627; frant; gvio251221; hpy; iloi283942; lpne272624; mkan190192; mtbcdc; nfar247156; nsp103690; reut264198; rpal258594; rsph272943; save227882; scoe1902; selo269084; sepi176279; ssol2287; ssp84588; stok111955; tthe300852; vvul216895; wsuc844; xaxo190486; xcam314565; aba; afm; ajs; ani; aor; bbt; bra; bvi; ftw; mmw; mpt; nha; pen; pic; rde; rrs; sen; tet; vei; xom
Location:Fridge C UW Box 3 F6
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: