Standard Compound Records

Database Entry: cq_03401

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxyphenylethanol
Synonyms:4-Hydroxyphenylethanol;2-(4-Hydroxyphenyl)ethanol;2-(P-HYDROXYPHENYL)ETHANOL;4-Hydroxybenzeneethanol;4-Hydroxyphenethyl alcohol;501-94-0;Benzeneethanol, 4-hydroxy-;EINECS 207-930-8;NSC 59876;p-Hydroxyphenethyl alcohol;4-(2-hydroxyethyl)phenol;Tyrosol;4-Hydroxyphenylethyl alcohol;b-(4-Hydroxyphenyl)ethanol;b-(p-Hydroxyphenyl)ethanol;p-Hydroxyphenylethyl alcohol;p-Thyrosol;p-Tyrosol
Molecular Weight:138.1638
Formula:C8H10O2
CAS:501-94-0
Isomeric SMILES:C1=CC(=CC=C1CCO)O
Canonical SMILES:C1=CC(=CC=C1CCO)O
InChI:InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Experimental Water Solubility:
Predicted Water Solubility:124 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 24.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.85 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP]; 1.09 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06044
PubChem SID:153677
PubChem CID:10393
ChemIDplus:000501940
CHEBI:1879
HMDB:|HMDB04284|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_hydroxyphenethyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00161 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151013,18,511129.0N_AN_A129.5
2C3161014,18,621129.0N_AN_A129.5
3C313915,17,333116.0N_AN_A114.9
4C314916,17,443116.0N_AN_A114.9
5C2201419,18,9,105538.2N_AN_A38.3
6C2191320,12,7,86661.1N_AN_A62.8
7C4181215,16,2077132.0N_AN_A129.4
8C4171113,14,1188155.5N_AN_A155.3
9O12819,299N_AN_AN_AN_A
10O11717,11010N_AN_AN_AN_A
11H9620N_AN_A2.74N_AN_AN_A
12H10620N_AN_A2.74N_AN_AN_A
13H7519N_AN_A3.86N_AN_AN_A
14H8519N_AN_A3.86N_AN_AN_A
15H5415N_AN_A6.95N_AN_AN_A
16H6416N_AN_A6.95N_AN_AN_A
17H3313N_AN_A6.68N_AN_AN_A
18H4314N_AN_A6.68N_AN_AN_A
19H2212N_AN_A4.78N_AN_AN_A
20H1111N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:138.068079565
C13N14 Mass data:146.094918268
C12N15 Mass data:138.068079565
C13N15 Mass data:146.094918268

Miscellanea

Order_Status:DONE
Organism:aci; bha; ccr; dncr; eba; ecsi; egar; ehvu; eosa; esbi; esof; etae; lpl; map; neu; nfa; sco; fal; hne; ko; lsa; lsl; msm; nmu; rha; hsa; bbt; csa; pap; ret
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: