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Reference substances

Reference substances

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General information

Inventory

EC number:
202-436-9
EC name:
1,2,4-trimethylbenzene
CAS number:
95-63-6

No inventory information available

Reference substance information

IUPAC name:
1,2,4-trimethylbenzene
Synonyms
Names:
1,2,4-trimethylbenzene
Benzene, 1,2,4-trimethyl-
Identifier:
EC number
202-436-9
Identifier:
other: Molecular formula
C9 H12
Identifier:
other: SMILES notation
CC1=CC=C(C)C(C)=C1
Identifier:
other: SMILES notation
Cc1ccc(C)c(C)c1
Identifier:
other: InChl
InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Identifier:
other: InChl
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 AuxInfo=1/0/N:9,7,8,3,2,5,4,1,6/rA:9CCCCCCCCC/rB:d-1;s2;d-3;s4;s1d-5;s1;s6;s4;/rC:2.3277,-1.3238,0;3.1518,-2.6413,0;2.3222,-3.9705,0;.7976,-3.9705,0;0,-2.6413,0;.7922,-1.3186,0;3.0721,0,0;.0532,0,0;.048,-5.3158,0;
Identifier:
other: SMILES notation
c1(cc(ccc1C)C)C

CAS information

CAS number:
95-63-6

Molecular and structural information

Molecular formula:
C9H12
Molecular weight:
120
SMILES notation:
CC1=CC(=C(C=C1)C)C
InChl:
1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Structural formula:
Chemical structure