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Reference substances

Reference substances

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General information

Inventory

EC number:
258-556-7
EC name:
2,2,4(or 2,4,4)-trimethyladipic acid
CAS number:
53445-37-7

No inventory information available

Reference substance information

IUPAC name:
2,2,4-trimethylhexanedioic acid; 2,4,4-trimethylhexanedioic acid
Synonyms
Names:
2,2,4-(or 2,4,4-)-Trimethylhexanedioic acid

CAS information

CAS number:
53445-37-7

Molecular and structural information

Molecular formula:
C9H16O4
Molecular weight:
188.23
SMILES notation:
OC(=O)C(C)(C)CC(C)CC(=O)O or OC(=O)C(C)CC(C)(C)CC(=O)O (2,2,4-Isomer)
OC(=O)C(C)CC(C)(C)CC(=O)O or OC(=O)C(C)CC(C)(C)CC(=O)O (2,4,4-Isomer)
InChl:
InChI =1/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)  (2,2,4-Isomer)
InChI=1S/C9H16O4/c1-6(8(12)13)4-9(2,3)5-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13) (2,4,4-Isomer)
Structural formula:
Chemical structure