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Reference substances

Reference substances

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General information

Inventory

EC number:
250-610-8
EC name:
Isoheptane
CAS number:
31394-54-4

No inventory information available

Reference substance information

IUPAC name:
2-methylhexane
Synonyms
Names:
Heptane isomers
Isoheptane
Identifier:
other: SMILES notation
CCCCC(C)C
Identifier:
other: InChl
InChI=1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
Isoheptane

CAS information

CAS number:
31394-54-4

Related substances

Identifiers of related substances
Identifier:
CAS number
Identity:
31394-54-4

Molecular and structural information

Molecular formula:
C7H16
Molecular weight:
100
SMILES notation:
CCCCCCC
CC(C)CCCC
CCC(C)CCC
CC(C)C(C)CC
CC(C)CC(C)C
CC(C)(C)CCC
CCC(C)(C)CC
CC(C)(C)C(C)C
CCC(CC)CC
InChl:
1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3
1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3
1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3
1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3
Structural formula:
Chemical structure