Standard Compound Records

Database Entry: cq_09926

2D-Structure

3D-Structure

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Basic Information

Name:1-Methylnaphthalene;alpha-Methylnaphthalene
Synonyms:1-Methylnaphthalene;alpha-Methylnaphthalene;1-METHYLNAPHTHALENE;90-12-0;AI3-15378;CCRIS 6151;EINECS 201-966-8;FEMA No. 3193;FEMA Number 3193;HSDB 5268;NSC 3574;Naphthalene, 1-methyl-;Naphthalene, alpha-methyl-;1-methylnaphthalene;alpha-methyl naphthalenes
Molecular Weight:142.1971
Formula:C11H10
CAS:90-12-0
Isomeric SMILES:CC1=CC=CC2=CC=CC=C12
Canonical SMILES:CC1=CC=CC2=CC=CC=C12
InChI:InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Experimental Water Solubility:25.8 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.97 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.87 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.44 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14082
PubChem SID:150020
PubChem CID:7002
ChemIDplus:000090120
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0713|
BMRB ID:|1_methylnaphthalene|

NMR related

MMCD Experimental_NMR: expnmr_00554 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211920,8,9,101122.6N_AN_A19.30
2C311912,14,122125.5N_AN_A125.64
3C3121011,16,233126.0N_AN_A125.91
4C3131117,15,344127.0N_AN_A125.64
5C3141211,18,466128.5N_AN_A127.00
6C3161412,19,688124.0N_AN_A124.27
7C3171513,20,755124.0N_AN_A125.64
8C3151313,18,577126.5N_AN_A125.91
9C4201821,17,1999135.0N_AN_A134.38
10C4181614,15,191010133.5N_AN_A128.92
11C4191716,20,181111132.5N_AN_A133.56
12H8821N_AN_A2.32N_AN_AN_A
13H9821N_AN_A2.32N_AN_AN_A
14H10821N_AN_A2.32N_AN_AN_A
15H1111N_AN_A7.43N_AN_AN_A
16H2212N_AN_A7.36N_AN_AN_A
17H3313N_AN_A7.19N_AN_AN_A
18H4414N_AN_A7.93N_AN_AN_A
19H6616N_AN_A8.27N_AN_AN_A
20H7717N_AN_A7.1N_AN_AN_A
21H5515N_AN_A7.51N_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; 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; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; sen; ypi
Location:Fridge C UW Box 6 D1
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: