Standard Compound Records

Database Entry: cq_09933

2D-Structure

3D-Structure

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Basic Information

Name:1-Hydroxymethylnaphthalene;1-Naphthalenemethanol
Synonyms:1-Hydroxymethylnaphthalene;1-Naphthalenemethanol;1-Menaphthyl alcohol;1-NAPHTHALENEMETHANOL;1-Naphthylenemethanol;1-Naphthylmethanol;1-Naphthylmethyl alcohol;4-06-00-04332 (Beilstein Handbook Reference);4780-79-4;AI3-05977;BRN 2042532;EINECS 225-324-1;NSC 5315;Naphthalene-1-methanol;alpha-Naphthylcarbinol;alpha-Naphthylmethanol;1-naphthylmethanol;naphthalen-1-ylmethanol
Molecular Weight:158.1965
Formula:C11H10O
CAS:4780-79-4
Isomeric SMILES:C1=CC=C2C(=C1)C=CC=C2CO
Canonical SMILES:C1=CC=C2C(=C1)C=CC=C2CO
InChI:InChI=1/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
Experimental Water Solubility:2850 mg/L [SOUTHWORTH,GR & KELLER,JL (1986)]
Predicted Water Solubility:
Experimental LogP(octanol-water):2.37 [SANGSTER (1993)]
Predicted LogP(octanol-water):

Biology and Chemistry related

KEGG Compound ID:C14089
PubChem SID:163695
PubChem CID:20908
ChemIDplus:004780794
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0720|
BMRB ID:|1_naphthalenemethanol|

NMR related

MMCD Experimental_NMR: expnmr_00704 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121113,15,211126.0N_AN_A125.6
2C3131212,17,322126.5N_AN_A126.0
3C3141316,18,433125.5N_AN_A125.3
4C3151412,19,544129.0N_AN_A128.5
5C3171613,20,777124.0N_AN_A123.5
6C3161514,19,655128.5N_AN_A128.1
7C3181714,21,866123.0N_AN_A125.0
8C2222121,11,9,108866.3N_AN_A62.8
9C4191815,16,2099133.5N_AN_A133.6
10C4212018,22,201010136.0N_AN_A136.2
11C4201917,19,211111131.0N_AN_A131.0
12O111022,11212N_AN_AN_AN_A
13H9922N_AN_A5.23N_AN_AN_A
14H10922N_AN_A5.23N_AN_AN_A
15H2212N_AN_A7.43N_AN_AN_A
16H3313N_AN_A7.36N_AN_AN_A
17H4414N_AN_A7.19N_AN_AN_A
18H5515N_AN_A7.93N_AN_AN_A
19H7717N_AN_A8.27N_AN_AN_A
20H6616N_AN_A7.51N_AN_AN_A
21H8818N_AN_A7.1N_AN_AN_A
22H1111N_AN_A5.39N_AN_AN_A

Mass Spectra related

C12N14 Mass data:158.073164943
C13N14 Mass data:169.110068159
C12N15 Mass data:158.073164943
C13N15 Mass data:169.110068159

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; btk; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cho; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; dha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; epba; epta; esbi; esof; estu; etae; evvi; ezma; gka; gox; gsu; gvi; hal; hin; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mle; mlo; mma; mmp; mmu; mpa; mpe; msu; mtc; mtu; neu; nfa; ngo; nma; nme; nph; oih; pab; pac; pae; pai; par; pfl; pfu; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; tac; tel; tfu; tko; tma; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; aeh; aha; aph; azo; bam; bch; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cfa; chu; chy; cpf; cpr; cya; cyb; dde; ddha; ech; eci; ecp; ecsv; emte; espu; fal; fra; fth; gbe; gfo; gga; gme; hch; hne; hso; hwa; ko; lma; lsa; lsl; lwe; mav; mes; msm; mta; mxa; net; nmu; noc; nwi; osa; pat; pca; pen; pfo; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sao; sat; sbo; sdy; sgl; she; shm; spd; sph; spi; spj; spk; sru; ssn; syf; syg; tbd; tcr; tcx; ter; xla; xtr; ypa; ypn; aba; afm; ang; ani; aor; apl; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; cdf; ckl; csa; csc; dno; dsy; ecv; ftw; har; jan; llm; mbb; mcc; mfa; mmc; mmr; mms; mmw; mpt; msi; nha; nmc; ots; pap; pau; pcr; pic; pmb; pmc; pme; pmf; pmg; pmy; rpd; rpe; rxy; sdn; sen; sfr; sfv; shn; sit; smd; spf; spu; ssa; xom; ypi
Location:Fridge C UW Box 6 E5
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: