Standard Compound Records

Database Entry: cq_09942

2D-Structure

3D-Structure

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Basic Information

Name:2-Methylnaphthalene;beta-Methylnaphthalene
Synonyms:2-Methylnaphthalene;beta-Methylnaphthalene;2-METHYLNAPHTHALENE;91-57-6;AI3-17554;EINECS 202-078-3;HSDB 5274;NSC 3575;Naphthalene, 2-methyl-;Naphthalene, beta-methyl-;2-methylnaphthalene;beta-methyl naphthalenes
Molecular Weight:142.1971
Formula:C11H10
CAS:91-57-6
Isomeric SMILES:CC1=CC2=CC=CC=C2C=C1
Canonical SMILES:CC1=CC2=CC=CC=C2C=C1
InChI:InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
Experimental Water Solubility:24.6 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.05 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.86 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.97 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14098
PubChem SID:150084
PubChem CID:7055
ChemIDplus:000091576
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0699|
BMRB ID:|2_methylnaphthalene|

NMR related

MMCD Experimental_NMR: expnmr_00560 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211920,8,9,101124.7N_AN_A21.2
2C311912,13,122125.0N_AN_A124.3
3C3121011,14,233126.0N_AN_A123.4
4C3131111,18,344127.5N_AN_A126.1
5C3141212,19,455127.5N_AN_A126.1
6C3161415,20,666128.0N_AN_A125.4
7C3151316,18,577127.5N_AN_A125.8
8C3171520,19,788127.0N_AN_A126.5
9C4201821,16,1799135.5N_AN_A133.5
10C4181613,15,191010132.0N_AN_A130.3
11C4191714,17,181111133.5N_AN_A132.2
12H8821N_AN_A2.35N_AN_AN_A
13H9821N_AN_A2.35N_AN_AN_A
14H10821N_AN_A2.35N_AN_AN_A
15H1111N_AN_A7.55N_AN_AN_A
16H2212N_AN_A7.58N_AN_AN_A
17H3313N_AN_A8.02N_AN_AN_A
18H4414N_AN_A7.64N_AN_AN_A
19H6616N_AN_A7.18N_AN_AN_A
20H5515N_AN_A7.61N_AN_AN_A
21H7717N_AN_A7.46N_AN_AN_A

Mass Spectra related

C12N14 Mass data:142.078250321
C13N14 Mass data:153.115153537
C12N15 Mass data:142.078250321
C13N15 Mass data:153.115153537

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; bur; cgb; cgl; cme; cvi; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; nph; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bte; btl; bxe; chu; cno; ech; ecp; emte; fal; fra; fth; hch; hne; hso; hwa; ko; mav; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; sat; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; cdf; dno; ftw; mfa; mms; ots; sen; ypi
Location:Fridge C UW Box 6 E3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: