Standard Compound Records

Database Entry: cq_01748

2D-Structure

3D-Structure

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Basic Information

Name:	(2-Naphthyl)methanol;2-Naphthalenemethanol;2-Hydroxymethylnaphthalene
Synonyms:	(2-Naphthyl)methanol;2-Naphthalenemethanol;2-Hydroxymethylnaphthalene;1592-38-7;2-NAPHTHALENEMETHANOL;NSC 408615;2-naphthylmethanol;naphthalen-2-ylmethanol;Naphthalen-2-yl-methanol
Molecular Weight:	158.1965
Formula:	C11H10O
CAS:	1592-38-7
Isomeric SMILES:	C1=CC=C2C=C(C=CC2=C1)CO
Canonical SMILES:	C1=CC=C2C=C(C=CC2=C1)CO
InChI:	InChI=1/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
Experimental Water Solubility:
Predicted Water Solubility:	1830 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):	2.21 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):	2.28 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:	C02909
PubChem SID:	216366
PubChem CID:	74128
ChemIDplus:	001592387
CHEBI:	27615
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:	\|c0700\|
BMRB ID:	\|2_naphthalenemethanol\|

NMR related

MMCD Experimental_NMR: expnmr_00697 ||

Atom ID	Atom Type	SMILES Canonical ID	SMILES Symmetry Class	Neighbors	InChI Canonical ID	InChI Symmetry Class	Empirical Chemical Shift	Theoretical Chemical Shift	Experimental Chemical Shift	Literature NMR Data
1	C3	12	11	13,14,2	1	1	125.0	N_A	N_A	N_A
2	C3	13	12	12,15,3	2	2	126.0	N_A	N_A	N_A
3	C3	14	13	12,19,4	3	3	127.5	N_A	N_A	N_A
4	C3	15	14	13,20,5	4	4	127.5	N_A	N_A	N_A
5	C3	16	15	17,19,6	6	6	127.5	N_A	N_A	N_A
6	C3	17	16	16,21,7	5	5	128.0	N_A	N_A	N_A
7	C3	18	17	21,20,8	7	7	127.0	N_A	N_A	N_A
8	C2	22	21	21,11,9,10	8	8	68.4	N_A	N_A	N_A
9	C4	19	18	14,16,20	10	10	132.0	N_A	N_A	N_A
10	C4	21	20	17,18,22	9	9	135.0	N_A	N_A	N_A
11	C4	20	19	15,18,19	11	11	133.5	N_A	N_A	N_A
12	O	11	10	22,1	12	12	N_A	N_A	N_A	N_A
13	H	9	9	22	N_A	N_A	4.79	N_A	N_A	N_A
14	H	10	9	22	N_A	N_A	4.79	N_A	N_A	N_A
15	H	2	2	12	N_A	N_A	7.55	N_A	N_A	N_A
16	H	3	3	13	N_A	N_A	7.58	N_A	N_A	N_A
17	H	4	4	14	N_A	N_A	8.02	N_A	N_A	N_A
18	H	5	5	15	N_A	N_A	7.64	N_A	N_A	N_A
19	H	6	6	16	N_A	N_A	7.61	N_A	N_A	N_A
20	H	7	7	17	N_A	N_A	7.18	N_A	N_A	N_A
21	H	8	8	18	N_A	N_A	7.46	N_A	N_A	N_A
22	H	1	1	11	N_A	N_A	5.39	N_A	N_A	N_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 3 E1
Isomer:
Salt:
Data Source:	kegg;um-bbd
Similar Structure:
Comments: