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Reference substances

Reference substances

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General information

Inventory

EC number:
201-049-2
EC name:
3-hydroxy-2,2,4-trimethylpentyl isobutyrate
CAS number:
77-68-9

No inventory information available

Reference substance information

IUPAC name:
3-hydoxy-2,2,4-trimethylpentyl isobutyrate
Synonyms
Names:
1,3-Pentanediol, 2,2,4-trimethyl-, 1-isobutyrate
2,2,4-Trimethyl-1,3-pentanediol 1-isobutyrate
Isobutyric acid, 3-hydroxy-2,2,4-trimethylpentyl ester
Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester
Identifier:
IUPAC name
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
Identifier:
IUPAC name
3-hydoxy-2,2,4-trimethylpentyl acetate
Identifier:
IUPAC name
3-hydroxy-2,2,4-trimethylpentyl 2-methyl propanoate
Identifier:
IUPAC name
3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
Identifier:
IUPAC name
3-hydroxy-2,2,4-trimethylpentyl isobutyrate
Identifier:
other: SMILES notation
CC(C)C(C(C)(C)COC(=O)C(C)C)O
Identifier:
other: SMILES notation
CC(C)C(O)C(C)(C)COC(=O)C(C)C
Identifier:
other: InChl
InChI=1/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3

CAS information

CAS number:
77-68-9

Molecular and structural information

Molecular formula:
C12H24O3
Molecular weight:
> 216 - < 217
SMILES notation:
CC(C)C(OCC(C)(C)C(O)C(C)C)=O
InChl:
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3
Structural formula:
Chemical structure