Standard Compound Records

Database Entry: cq_09934

2D-Structure

3D-Structure

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Basic Information

Name:1-Naphthaldehyde;1-Formylnaphthalene
Synonyms:1-Naphthaldehyde;1-Formylnaphthalene;1-NAPHTHALENECARBOXALDEHYDE;1-Naphthylaldehyde;4-07-00-01638 (Beilstein Handbook Reference);66-77-3;BRN 0386082;EINECS 200-633-4;NSC 6106;alpha-Naphthal;alpha-Naphthaldehyde;alpha-Naphthylaldehyde;alpha-Naphthylcarboxaldehyde;naphthalene-1-carbaldehyde;naphthalene-1-carboxaldehyde;I-Napthaldehyde
Molecular Weight:156.18062
Formula:C11H8O
CAS:66-77-3
Isomeric SMILES:C1=CC=C2C(=C1)C=CC=C2C=O
Canonical SMILES:C1=CC=C2C(=C1)C=CC=C2C=O
InChI:InChI=1/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
Experimental Water Solubility:
Predicted Water Solubility:353 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.89 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14090
PubChem SID:149103
PubChem CID:6195
ChemIDplus:000066773
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7614|
UM-BBD ID:|c0721|
BMRB ID:|1_naphthaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00555 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,15,211127.0N_AN_A126.95
2C3121211,17,322129.0N_AN_A129.05
3C3131316,14,433125.0N_AN_A124.86
4C3151511,19,644128.5N_AN_A128.45
5C3171712,20,877125.0N_AN_A124.86
6C3161613,19,755135.0N_AN_A135.27
7C3141413,18,566136.5N_AN_A136.62
8C3101018,9,188191.0N_AN_A193.51
9C4191915,16,2099133.5N_AN_A133.72
10C4181814,10,201010137.0N_AN_A131.42
11C4202017,19,181111130.0N_AN_A130.53
12O99101212N_AN_AN_AN_A
13H2211N_AN_A7.6N_AN_A7.58
14H3312N_AN_A7.76N_AN_A7.68
15H4413N_AN_A7.42N_AN_A7.61
16H6615N_AN_A7.92N_AN_A7.90
17H8817N_AN_A9.45N_AN_A9.23
18H7716N_AN_A7.88N_AN_A8.08
19H5514N_AN_A7.76N_AN_A7.97
20H1110N_AN_A9.87N_AN_A10.39

Mass Spectra related

C12N14 Mass data:156.057514879
C13N14 Mass data:167.094418095
C12N15 Mass data:156.057514879
C13N15 Mass data:167.094418095

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; chy; cjk; cme; cne; cpe; cps; cpv; cta; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcg; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; ehan; ehi; elco; eles; elsa; epba; epta; esbi; estu; gka; gox; gsu; gvi; hal; hin; hma; hsa; ilo; lac; lic; lil; lin; ljo; la; 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; ce; 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; bci; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cpr; cya; cyb; dcgr; dde; ech; eci; ecp; ecsv; emte; espu; fal; fra; fth; gbe; gfo; gga; gme; hac; hch; hne; hpa; hwa; ko; lla; lma; lsa; lsl; lwe; mav; mes; mge; msm; mst; mta; mxa; net; nmu; noc; nse; nwi; osa; pat; pca; pen; pfo; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sao; sat; sbo; sce; sdy; sgl; she; shm; spd; sph; spi; spj; spk; sru; ssn; syf; syg; tbd; tbr; tcr; tcx; ter; xla; xtr; ypa; ypn; gmet269799; reut264198; aba; afm; ang; ani; aor; apl; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cha; cjd; cjj; ckl; cmi; csa; csc; dsy; ecv; fps; ftw; har; hbu; jan; llm; mbb; mcc; mfa; mmc; mmr; mms; mmw; mpt; msi; nha; nmc; 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 E4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: