CAS
898791-36-1 Purity
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898791-36-1 Purity
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7-(4-Isopropylphenyl)-7-oxoheptanoic acid
CAS
898791-39-4
Catalog Number
ACM898791394
Category
Other Products
Molecular Weight
262.34
Molecular Formula
C16H22O3
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Specification
Synonyms
7-(4-ISOPROPYLPHENYL)-7-OXOHEPTANOIC ACID
IUPAC Name
7-oxo-7-(4-propan-2-ylphenyl)heptanoic acid
Canonical SMILES
CC(C)C1=CC=C(C=C1)C(=O)CCCCCC(=O)O
InChI Key
NCRHIJGQOZMBKD-UHFFFAOYSA-N
Boiling Point
433.8ºC at 760 mmHg
Flash Point
230.3ºC
Density
1.056g/cm³
Exact Mass
262.15700
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C16H22O3.
When was the compound created and last modified?
The compound was created on February 29, 2008, and last modified on December 30, 2023.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 7-oxo-7-(4-propan-2-ylphenyl)heptanoic acid.
What is the InChIKey of the compound?
The InChIKey of the compound is NCRHIJGQOZMBKD-UHFFFAOYSA-N.
What is the Canonical SMILES representation of the compound?
The Canonical SMILES representation of the compound is CC(C)C1=CC=C(C=C1)C(=O)CCCCCC(=O)O.
What is the molecular weight of the compound?
The molecular weight of the compound is 262.34 g/mol.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many rotatable bond counts does the compound have?
The compound has 8 rotatable bond counts.
What is the exact mass of the compound?
The exact mass of the compound is 262.15689456 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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