Standard Compound Records

Database Entry: cq_03157

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:4-Hydroxystyrene;4-Vinylphenol
Synonyms:4-Hydroxystyrene;4-Vinylphenol;2628-17-3;4-06-00-03775 (Beilstein Handbook Reference);4-ETHENYLPHENOL;BRN 0506844;EINECS 220-103-6;FEMA No. 3739;Phenol, 4-ethenyl-;Phenol, 4-ethenyl- (9CI);Phenol, P-vinyl-;p-Hydroxystyrene;p-Vinylphenol;4-vinylphenol;4-ethenylphenol
Molecular Weight:120.14852
Formula:C8H8O
CAS:2628-17-3
Isomeric SMILES:C=CC1=CC=C(C=C1)O
Canonical SMILES:C=CC1=CC=C(C=C1)O
InChI:InChI=1/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
Experimental Water Solubility:
Predicted Water Solubility:3.3 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 8.19 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.07 [Predicted by ALOGPS]; 2.6 [Predicted by PubChem via XLOGP]; 2.41 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05627
PubChem SID:203875
PubChem CID:62453
ChemIDplus:002628173
CHEBI:1883
HMDB:|HMDB04072|
PDB Component ID:
MetaCyc ID:|CPD-1075|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C210711,2,311114.5N_AN_AN_A
2C3141012,17,733128.0N_AN_AN_A
3C3151013,17,843128.0N_AN_AN_A
4C312914,16,555116.0N_AN_AN_A
5C313915,16,665116.0N_AN_AN_A
6C311810,17,422134.5N_AN_AN_A
7C4171214,15,1177128.0N_AN_AN_A
8C4161112,13,988157.5N_AN_AN_A
9O9616,199N_AN_AN_AN_A
10H2210N_AN_A5.61N_AN_AN_A
11H3210N_AN_A5.18N_AN_AN_A
12H7514N_AN_A7.13N_AN_AN_A
13H8515N_AN_A7.13N_AN_AN_A
14H5412N_AN_A6.59N_AN_AN_A
15H6413N_AN_A6.59N_AN_AN_A
16H4311N_AN_A6.63N_AN_AN_A
17H119N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:120.057514879
C13N14 Mass data:128.084353581
C12N15 Mass data:120.057514879
C13N15 Mass data:128.084353581

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; ath; atu; bcl; bha; bja; bld; bli; bma; bmb; bme; bms; bps; bsu; cgl; chy; cta; ctc; daga; dame; dbmo; dcin; ddha; ddpo; dfru; dme; dmgr; dncr; dtni; dvu; eca; gvi; hal; hdu; hin; hit; lpl; map; mba; mja; mlo; mma; msu; mth; mtu; nph; pha; plu; pma; pmm; pmn; pmt; psb; psp; pub; rba; rpa; rsp; sco; s; l; sma; sme; son; spb; spz; sth; syc; syw; vch; vfi; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; abo; aha; aph; azo; bmf; bpm; bte; bxe; cff; chu; eci; ecsv; emte; fal; fra; gfo; hac; hpa; hso; ko; lsa; mav; msm; mst; pen; pmi; rde; reh; ret; rha; rle; rme; sil; sph; spi; spj; spk; sru; syd; sye; syf; xcv; ypa; ypn; hsa; aaeo63363; aful2234; avar240292; ccav227941; cmur83560; cpne115711; cpne182082; daro159087; ecol83334-1; gkau235909; gmet269799; hhep235279; mace188937; mbar269797; mjan243232; mthe187420; noce323261; paer178306; reut264198; ssp1131-1; taci2303; tden292415; afm; apl; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cbo; ccv; cha; cmi; dyli; ftw; har; hbu; llm; mbb; mms; mpt; msi; nis; nmc; ots; rci; sen; ssa; sun; syr; syx; xom; ypi
Location:Fridge C UW Box 4 C4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: