CAS
93805-65-3 Purity
96%
93805-65-3 Purity
96%
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3,5,5-Trimethylhexyl phenylacetate
CAS
93805-70-0
Catalog Number
ACM93805700
Category
Other Products
Molecular Weight
262.387140 [g/mol]
Molecular Formula
C17H26O2
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Specification
Synonyms
3,5,5-Trimethylhexyl phenylacetate, EINECS 298-553-8, CID3022503, 93805-70-0
IUPAC Name
3,5,5-trimethylhexyl 2-phenylacetate
Canonical SMILES
CC(CCOC(=O)CC1=CC=CC=C1)CC(C)(C)C
InChI Key
VKRXQLKRLJQTEI-UHFFFAOYSA-N
Boiling Point
332.9ºC at 760mmHg
Flash Point
101.8ºC
Density
0.955g/cm³
EC Number
298-553-8
Exact Mass
262.19300
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of 3,5,5-Trimethylhexyl phenylacetate?
The molecular formula is C17H26O2.
When was 3,5,5-Trimethylhexyl phenylacetate created and modified in PubChem?
It was created on 2005-08-08 and last modified on 2023-12-30.
What is the IUPAC name of 3,5,5-Trimethylhexyl phenylacetate?
The IUPAC name is 3,5,5-trimethylhexyl 2-phenylacetate.
What is the InChIKey for 3,5,5-Trimethylhexyl phenylacetate?
The InChIKey is VKRXQLKRLJQTEI-UHFFFAOYSA-N.
What is the canonical SMILES representation of 3,5,5-Trimethylhexyl phenylacetate?
The canonical SMILES is CC(CCOC(=O)CC1=CC=CC=C1)CC(C)(C)C.
What is the molecular weight of 3,5,5-Trimethylhexyl phenylacetate?
The molecular weight is 262.4 g/mol.
How many hydrogen bond donor counts are there in 3,5,5-Trimethylhexyl phenylacetate?
There are 0 hydrogen bond donor counts.
What is the exact mass of 3,5,5-Trimethylhexyl phenylacetate?
The exact mass is 262.193280068 g/mol.
How many rotatable bond counts are there in 3,5,5-Trimethylhexyl phenylacetate?
There are 8 rotatable bond counts.
Is 3,5,5-Trimethylhexyl phenylacetate considered canonicalized in PubChem?
Yes, it is considered canonicalized.
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