Standard Compound Records

Database Entry: cq_03883

2D-Structure

3D-Structure

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Basic Information

Name:4-Methylcatechol;3,4-Dihydroxytoluene;1,2-Dihydroxy-4-methylbenzene;4-Methyl-1,2-benzenediol
Synonyms:4-Methylcatechol;3,4-Dihydroxytoluene;1,2-Dihydroxy-4-methylbenzene;4-Methyl-1,2-benzenediol;1,2-Benzenediol, 4-methyl- (9CI);4-06-00-05878 (Beilstein Handbook Reference);4-METHYLPYROCATECHOL;4-Methyl-1,2-dihydroxybenzene;452-86-8;BRN 0636512;CCRIS 3333;EINECS 207-214-5;Homocatechol;Homopyrocatechol;NSC 17489;Pyrocatechol, 4-methyl-;Toluene-3,4-diol;p-Methylcatechol;p-Methylpyrocatechol;4-methylbenzene-1,2-diol;HMDB00873;;1-Methyl-3,4-dihydroxybenzene;2-Hydroxy-4-methylphenol;4-Methylcatehol;4-Metylcatechol;4-methyl-Pyrocatechol;5-Methylcatechol
Molecular Weight:124.13722
Formula:C7H8O2
CAS:452-86-8
Isomeric SMILES:CC1=CC(=C(C=C1)O)O
Canonical SMILES:CC1=CC(=C(C=C1)O)O
InChI:InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Experimental Water Solubility:
Predicted Water Solubility:24.9 mg/mL [MEYLAN,WM et al. (1996)]; 39.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.37 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.02 [Predicted by ALOGPS]; 1.495 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06730
PubChem SID:153184
PubChem CID:9958
ChemIDplus:000452868
CHEBI:17254
HMDB:|HMDB00873|
PDB Component ID:|MCT|
MetaCyc ID:|4-METHYLCATECHOL|
UM-BBD ID:|c0126|
BMRB ID:|4_methylcatechol|

NMR related

MMCD Experimental_NMR: expnmr_00501 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00873||

HMDB_EXPERIMENTAL_HSQC: HMDB00873||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171516,6,7,81124.6N_AN_A20.6
2C3121011,16,422123.0N_AN_A121.5
3C311912,14,333117.0N_AN_A115.4
4C3131116,15,544116.0N_AN_A116.3
5C4161417,12,1355132.5N_AN_A131.1
6C4141211,15,966144.5N_AN_A140.9
7C4151313,14,1077147.0N_AN_A143.1
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
13H4412N_AN_A6.45N_AN_AN_A
14H3311N_AN_A6.44N_AN_AN_A
15H5513N_AN_A6.36N_AN_AN_A
16H119N_AN_A9.83N_AN_AN_A
17H2210N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00873||

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; bbr; bhe; bja; bma; bmb; bme; bms; bpa; bpe; bps; 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; map; mlo; noc; nwi; pae; pfl; ppu; pub; reu; rpa; rso; rsp; sai; sco; sec; sil; sme; spt; sso; stm; sto; stt; s; y; hsa; aav; art; azo; bam; bch; bcn; bmf; bpm; bte; bxe; dge; fra; jan; ko; mav; mes; mkm; mmc; msm; pen; pfo; pol; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rxy; sgl; sit; sty; aaeo63363; aful2234; amar234826; aper56636; asp62977; asp76114; bant191218; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627; cjej192222; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; deth61435; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; gkau235909; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; iloi283942; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; nmen491; nmen65699; nsp103690; oihe182710; paer287; past100379; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; rpro782; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp84588; sthe264199; sthe299768; stok111955; taci2303; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vvul216895; wpip955; wsp80849; wsuc844; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; afm; ajs; ani; aor; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; mgi; mjl; mmw; mpt; nha; pap; pau; pcr; pde; rde; rrs; sen; tet; vei
Location:Fridge C UW Box 5 B2
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: