Standard Compound Records

Database Entry: cq_09630

2D-Structure

3D-Structure

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Basic Information

Name:4-Ethylphenol
Synonyms:4-Ethylphenol;1-Ethyl-4-hydroxybenzene;1-Hydroxy-4-ethylbenzene;123-07-9;19277-91-9;4-06-00-03020 (Beilstein Handbook Reference);4-ETHYLPHENOL;4-Hydroxyethylbenzene;4-Hydroxyphenylethane;AI3-26063;BRN 1363317;EINECS 204-598-6;FEMA No. 3156;HSDB 5598;Hydroxyphenylethane, p-;NSC 62012;Phenol, 4-ethyl-;Phenol, p-ethyl-;p-Ethylphenol;para-Ethylphenol;4-ethylphenol
Molecular Weight:122.1644
Formula:C8H10O
CAS:123-07-9;19277-91-9
Isomeric SMILES:CCC1=CC=C(C=C1)O
Canonical SMILES:CCC1=CC=C(C=C1)O
InChI:InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
Experimental Water Solubility:4900 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.89 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.58 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.00 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C13637
PubChem SID:173278
PubChem CID:31242
ChemIDplus:000123079
CHEBI:31126
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_ethylphenol|

NMR related

MMCD Experimental_NMR: expnmr_00695 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181119,6,7,81114.5N_AN_A16.0
2C314812,17,433129.0N_AN_A129.5
3C315813,17,543129.0N_AN_A129.5
4C312714,16,255116.0N_AN_A115.9
5C313715,16,365116.0N_AN_A115.9
6C2191218,17,9,102232.4N_AN_A28.3
7C4171014,15,1977132.0N_AN_A137.3
8C416912,13,1188155.5N_AN_A153.8
9O11616,199N_AN_AN_AN_A
10H6418N_AN_A1.24N_AN_AN_A
11H7418N_AN_A1.24N_AN_AN_A
12H8418N_AN_A1.24N_AN_AN_A
13H9519N_AN_A2.59N_AN_AN_A
14H10519N_AN_A2.59N_AN_AN_A
15H4314N_AN_A6.95N_AN_AN_A
16H5315N_AN_A6.95N_AN_AN_A
17H2212N_AN_A6.68N_AN_AN_A
18H3213N_AN_A6.68N_AN_AN_A
19H1111N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:122.073164943
C13N14 Mass data:130.100003646
C12N15 Mass data:122.073164943
C13N15 Mass data:130.100003646

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cgb; cgl; cme; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; msm; rde; reh; ret; reu; rha; rle; saa; sab; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; rme; sen; ypi
Location:Fridge C UW Box 6 D2
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: