Standard Compound Records

Database Entry: cq_10350

2D-Structure

3D-Structure

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Basic Information

Name:4-hydroxybenzyl alcohol
Synonyms:4-hydroxybenzyl alcohol;4-(Hydroxymethyl)phenol;4-HYDROXYBENZYL ALCOHOL;4-Hydroxybenzenemethanol;4-Methylolphenol;623-05-2;Benzenemethanol, 4-hydroxy- (9CI);Benzyl alcohol, p-hydroxy- (8CI);CCRIS 5114;EINECS 210-768-0;NSC 227926;alpha-Hydroxy-p-cresol;p-(Hydroxymethyl)phenol;p-Hydroxybenzyl alcohol;p-Methylolphenol;4-methylolphenol;4-(hydroxymethyl)phenol
Molecular Weight:124.13722
Formula:C7H8O2
CAS:623-05-2
Isomeric SMILES:C1=CC(=CC=C1CO)O
Canonical SMILES:C1=CC(=CC=C1CO)O
InChI:InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
Experimental Water Solubility:6700 mg/L [BEILSTEIN]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.25 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):6.36 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:155483
PubChem CID:125
ChemIDplus:000623052
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|4-HYDROXY-BENZYL-ALCOHOL|
UM-BBD ID:
BMRB ID:|4_hydroxybenzyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00641 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H5413N_AN_A7.02N_AN_AN_A
2H6414N_AN_A7.02N_AN_AN_A
3H3311N_AN_A6.66N_AN_AN_A
4H4312N_AN_A6.66N_AN_AN_A
5H7517N_AN_A4.79N_AN_AN_A
6H8517N_AN_A4.79N_AN_AN_A
7H119N_AN_A9.83N_AN_AN_A
8H2210N_AN_A5.39N_AN_AN_A
9C31395,11,1611128.5N_AN_A127.9
10C31496,12,1621128.5N_AN_A127.9
11C31183,13,1533116.0N_AN_A114.7
12C31284,14,1543116.0N_AN_A114.7
13C4161113,14,1766134.0N_AN_A132.6
14C4151011,12,977157.5N_AN_A156.0
15C217127,8,16,105568.0N_AN_A62.7
16O961,1599N_AN_AN_AN_A
17O1072,1788N_AN_AN_AN_A

Mass Spectra related

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:ath_tair; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; asp76114; avar240292; babo262698; baph198804; bbac264462; bbro518; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mjan243232; mkan190192; mlep1769; mlot381; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; ptor263820; reut264198; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; taci2303; tcru317025; tden243275; tden292415; telo197221; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203
Location:Fridge C UW Box 6 F1
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:
Comments: