Standard Compound Records

Database Entry: cq_00964

2D-Structure

3D-Structure

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Basic Information

Name:4-Cresol;p-Cresol;4-Hydroxytoluene
Synonyms:4-Cresol;p-Cresol;4-Hydroxytoluene;1-Hydroxy-4-methylbenzene;1-Methyl-4-hydroxybenzene;106-44-5;1121-70-6;4-Methylphenol;72269-62-6;AI3-00150;CCRIS 647;Cresol, all isomers;Cresol, p-;Cresol, p-isomer;Cresol, para-;EINECS 203-398-6;FEMA No. 2337;FEMA Number 2337;HSDB 1814;NSC 3696;P-CRESOL;Paramethyl phenol;Phenol, 4-methyl-;RCRA waste number U052;UN2076;p-Cresol [UN2076] [Poison, Corrosive];p-Cresylic acid;p-Hydroxytoluene;p-Kresol;p-Kresol [German];p-Methylhydroxybenzene;p-Methylphenol;p-Oxytoluene;p-Toluol;p-Tolyl alcohol;para-Cresol;para-Cresylic acid;p-cresol;4-methylphenol;4-(Pentafluorosulfanyl)phenol;Paracresol;p-Cresol 98+ %;p-Cresol Hydrate 90 %;p-Cresylate;p-Methyl phenol;p-cresol for synthesis
Molecular Weight:108.13782
Formula:C7H8O
CAS:106-44-5;1121-70-6;72269-62-6
Isomeric SMILES:CC1=CC=C(C=C1)O
Canonical SMILES:CC1=CC=C(C=C1)O
InChI:InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Experimental Water Solubility:21.5 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:23.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.94 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.95 [Predicted by ALOGPS]; 2.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01468
PubChem SID:150905
PubChem CID:2879
ChemIDplus:000106445
CHEBI:17847
HMDB:|HMDB01858|
PDB Component ID:|PCR|
MetaCyc ID:|CPD-108|
UM-BBD ID:|c0127|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00376 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1161015,6,7,81124.3N_AN_A20.1
2C312710,15,422130.5N_AN_A129.1
3C313711,15,532130.5N_AN_A129.1
4C310612,14,244116.0N_AN_A115.3
5C311613,14,354116.0N_AN_A115.3
6C415916,12,1366131.0N_AN_A127.4
7C414810,11,977155.5N_AN_A155.4
8O9514,188N_AN_AN_AN_A
9H6416N_AN_A2.25N_AN_AN_A
10H7416N_AN_A2.25N_AN_AN_A
11H8416N_AN_A2.25N_AN_AN_A
12H4312N_AN_A6.89N_AN_AN_A
13H5313N_AN_A6.89N_AN_AN_A
14H2210N_AN_A6.61N_AN_AN_A
15H3211N_AN_A6.61N_AN_AN_A
16H119N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:108.057514879
C13N14 Mass data:115.080998743
C12N15 Mass data:108.057514879
C13N15 Mass data:115.080998743

Miscellanea

Order_Status:DONE
Organism:eba; map; noc; ko; pat; rru; hsa; aau; abo; aci; afm; atc; atu; azo; baa; ban; bat; bay; bbt; bca; bcl; bcz; bja; bma; bme; bmf; bml; bmn; bmv; bpd; bpl; bpm; bps; bra; bte; btk; bxe; cbd; cgb; cgl; dno; eath; egma; egra; ehvu; eles; emte; emtr; epta; esbi; esof; estu; etae; evvi; ezma; fal; ftw; hso; mav; mbo; mfa; mlo; mms; msm; mtc; mtu; nfa; ots; psp; rba; rde; reh; ret; reu; rha; rle; rme; rsp; saa; sab; sco; sen; sep; ser; sma; sme; ssp; tfu; tth; ypi
Location:Fridge C UW Box 2 C7
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: