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Reference substances

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General information

Inventory

EC number:
261-245-9
EC name:
3,5,5-trimethylhexyl acetate
CAS number:
58430-94-7

No inventory information available

Reference substance information

IUPAC name:
3,5,5-trimethylhexyl acetate
Synonyms
Names:
1-Hexanol, 3,5,5-trimethyl-, 1-acetate
1-Hexanol, 3,5,5-trimethyl-, acetate
3,5,5-Trimethyl-1-hexanol acetate
3,5,5-Trimethyl-1-hexanol, acetate
3,5,5-Trimethylhexan-1-ol acetate
3,5,5-Trimethylhexyl acetate
4-02-00-00168 (Beilstein Handbook Reference)
Acetic Acid 3,5,5-Trimethylhexyl Ester
Acetic acid, 3,5,5-trimethylhexyl ester
BRN 1758391
Isononyl acetate
Nonanyl acetate
Identifier:
CAS number
58430-94-7
Identifier:
IUPAC name
Isononyl Acetate
Identifier:
other: InChl
1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3
Identifier:
other: SMILES notation
C(C[C@@H](CCOC(C)=O)C)(C)(C)C
Identifier:
other: InChl
InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3
Identifier:
other: SMILES notation
O=C(OCCC(CC(C)(C)C)C)C
3,5,5-trimethylhexyl acetate

CAS information

CAS number:
58430-94-7

Molecular and structural information

Molecular formula:
C11H22O2
Molecular weight:
186.291
SMILES notation:
CC(CCOC(=O)C)CC(C)(C)C
InChl:
InChI=1/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3
Structural formula:
Chemical structure