Standard Compound Records

Database Entry: cq_09958

2D-Structure

3D-Structure

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Basic Information

Name:Tetralin;1,2,3,4-Tetrahydronaphthalene
Synonyms:Tetralin;1,2,3,4-Tetrahydronaphthalene;119-64-2;AI3-01257;Bacticin;Benzocyclohexane;CCRIS 3564;Caswell No. 842A;EINECS 204-340-2;EPA Pesticide Chemical Code 055901;HSDB 127;NSC 77451;Naphthalene 1,2,3,4-tetrahydride;Naphthalene, 1,2,3,4-tetrahydro-;TETRALIN;Tetrahydronaphthalene;Tetralina [Polish];Tetraline;Tetranap;delta(sup 5,7,9)-naphthantriene;tetralin;THN
Molecular Weight:132.20228
Formula:C10H12
CAS:119-64-2
Isomeric SMILES:C1CCC2=CC=CC=C2C1
Canonical SMILES:C1CCC2=CC=CC=C2C1
InChI:InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
Experimental Water Solubility:47 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.49 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.11 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14114
PubChem SID:151553
PubChem CID:8404
ChemIDplus:000119642
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0986|
BMRB ID:|1_2_3_4_tetrahydronaphthalene|

NMR related

MMCD Experimental_NMR: expnmr_00553 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313514,15,111126.0N_AN_A125.4
2C314513,16,221126.0N_AN_A125.4
3C315613,17,355128.0N_AN_A129.1
4C316614,18,465128.0N_AN_A129.1
5C221922,19,9,103322.7N_AN_A23.2
6C222921,20,11,124322.7N_AN_A23.2
7C219821,17,5,67735.5N_AN_A29.4
8C220822,18,7,88735.5N_AN_A29.4
9C417715,19,1899135.5N_AN_A137.1
10C418716,20,17109135.5N_AN_AN_A
11H9421N_AN_A1.74N_AN_AN_A
12H10421N_AN_A1.74N_AN_AN_A
13H11422N_AN_A1.74N_AN_AN_A
14H12422N_AN_A1.74N_AN_AN_A
15H5319N_AN_A2.85N_AN_AN_A
16H6319N_AN_A2.85N_AN_AN_A
17H7320N_AN_A2.85N_AN_AN_A
18H8320N_AN_A2.85N_AN_AN_A
19H1113N_AN_A6.93N_AN_AN_A
20H2114N_AN_A6.93N_AN_AN_A
21H3215N_AN_A7.01N_AN_AN_A
22H4216N_AN_A7.01N_AN_AN_A

Mass Spectra related

C12N14 Mass data:132.093900385
C13N14 Mass data:142.127448763
C12N15 Mass data:132.093900385
C13N15 Mass data:142.127448763

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 6 F6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: