CAS
898791-40-7 Purity
96%
898791-40-7 Purity
96%
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6-(4-t-Butylphenyl)-6-oxohexanoic acid
CAS
898791-43-0
Catalog Number
ACM898791430
Category
Other Products
Molecular Weight
262.34
Molecular Formula
C16H22O3
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Specification
Synonyms
6-(4-T-BUTYLPHENYL)-6-OXOHEXANOIC ACID
IUPAC Name
6-(4-tert-butylphenyl)-6-oxohexanoic acid
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCC(=O)O
InChI Key
WBPZIZTWKYCJSM-UHFFFAOYSA-N
Boiling Point
430.9ºC at 760 mmHg
Flash Point
228.5ºC
Density
1.056g/cm³
Exact Mass
262.15700
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound identified by PubChem CID 24727043?
The molecular formula is C16H22O3.
What is the molecular weight of the compound?
The molecular weight is 262.34 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 6-(4-tert-butylphenyl)-6-oxohexanoic acid.
What is the InChI of the compound?
The InChI is InChI=1S/C16H22O3/c1-16(2,3)13-10-8-12(9-11-13)14(17)6-4-5-7-15(18)19/h8-11H,4-7H2,1-3H3,(H,18,19).
What is the InChIKey of the compound?
The InChIKey is WBPZIZTWKYCJSM-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCC(=O)O.
What is the CAS number of the compound?
The CAS number is 898791-43-0.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 3.4.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
Is the compound canonicalized according to PubChem?
Yes, the compound is canonicalized according to PubChem.
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