Molecule:100963: Difference between revisions
From ChemWiki
molecule
(auto-generated) |
(auto-generated) |
||
| (One intermediate revision by one other user not shown) | |||
| Line 12: | Line 12: | ||
|moleculeKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N | |moleculeKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO-12122417592D | |||
|smiles= | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
|inchi= | M V30 BEGIN CTAB | ||
M V30 COUNTS 9 9 0 0 0 | |||
M V30 BEGIN ATOM | |||
M V30 1 C 4.90014 -4.83315 0.0 0 | |||
M V30 2 C 5.90014 -4.83315 0.0 0 | |||
M V30 3 C 6.40014 -3.96713 0.0 0 | |||
M V30 4 C 7.40014 -3.96713 0.0 0 | |||
M V30 5 C 7.90014 -4.83315 0.0 0 | |||
M V30 6 C 7.40014 -5.69918 0.0 0 | |||
M V30 7 C 6.40014 -5.69918 0.0 0 | |||
M V30 8 C 7.90014 -3.1011 0.0 0 | |||
M V30 9 C 5.90014 -3.1011 0.0 0 | |||
M V30 END ATOM | |||
M V30 BEGIN BOND | |||
M V30 1 1 1 2 | |||
M V30 2 2 2 3 | |||
M V30 3 1 3 4 | |||
M V30 4 2 4 5 | |||
M V30 5 1 5 6 | |||
M V30 6 2 6 7 | |||
M V30 7 1 7 2 | |||
M V30 8 1 4 8 | |||
M V30 9 1 3 9 | |||
M V30 END BOND | |||
M V30 END CTAB | |||
M END | |||
|smiles=CC1C=CC=C(C)C=1C | |||
|inchi=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3 | |||
|inchikey=FYGHSUNMUKGBRK-UHFFFAOYSA-N | |inchikey=FYGHSUNMUKGBRK-UHFFFAOYSA-N | ||
|width=200 | |width=200 | ||
Latest revision as of 18:00, 12 December 2024
| Properties | |
|---|---|
| CID | 10686 |
| CAS | 526-73-8 |
| IUPAC-Name | 1,2,3-trimethylbenzene |
| Abbreviation | n/a |
| Trivialname | 1,2,3-TRIMETHYLBENZENE |
| Exact mass | 120.093900383 |
| Molecular formula | C9H12 |
| LogP | 3.6 |
| Has vendors | true |
| Molecular role | n/a |
| Synonyms | 1,2,3-TRIMETHYLBENZENE, Hemimellitene, Trimethylbenzene, Hemellitol, Hemimellitol, Benzene, 1,2,3-trimethyl-, ZK4R7UPH6R, 1,2,3-trimethyl-benzene, DTXSID8047769, CHEBI:34037 |
Click here to copy MOL-file.
Click here to show SMILES and InChI.
