CAS
915921-27-6 Purity
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915921-27-6 Purity
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4-Methyl-3-(pentanoylamino)benzoic acid
CAS
915921-34-5
Catalog Number
ACM915921345
Category
Other Products
Molecular Weight
235.278980 [g/mol]
Molecular Formula
C13H17NO3
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Specification
Synonyms
Ambnee9070473, MolPort-004-316-141, ALBB-003567, 4-methyl-3-(pentanoylamino)benzoic acid, STK412446, 915921-34-5
IUPAC Name
4-methyl-3-(pentanoylamino)benzoic acid
Canonical SMILES
CCCCC(=O)NC1=C(C=CC(=C1)C(=O)O)C
InChI Key
KGWLPOUJWIZHEV-UHFFFAOYSA-N
Boiling Point
445.615ºC at 760 mmHg
Flash Point
223.3ºC
Density
1.171g/cm³
Exact Mass
235.12100
Hazard Statements
Xi
H-Bond Acceptor
3
H-Bond Donor
2
What is the molecular formula of 4-Methyl-3-(pentanoylamino)benzoic acid?
The molecular formula is C13H17NO3.
When was 4-Methyl-3-(pentanoylamino)benzoic acid first created?
It was first created on November 13, 2007.
What is the molecular weight of 4-Methyl-3-(pentanoylamino)benzoic acid?
The molecular weight is 235.28 g/mol.
What is the InChI of 4-Methyl-3-(pentanoylamino)benzoic acid?
The InChI is InChI=1S/C13H17NO3/c1-3-4-5-12(15)14-11-8-10(13(16)17)7-6-9(11)2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17).
How many hydrogen bond donor counts are there in 4-Methyl-3-(pentanoylamino)benzoic acid?
There are 2 hydrogen bond donor counts.
What is the topological polar surface area of 4-Methyl-3-(pentanoylamino)benzoic acid?
The topological polar surface area is 66.4 ?2.
How many rotatable bond counts are there in 4-Methyl-3-(pentanoylamino)benzoic acid?
There are 5 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the XLogP3 value of 4-Methyl-3-(pentanoylamino)benzoic acid?
The XLogP3 value is 2.1.
What is the IUPAC name of 4-Methyl-3-(pentanoylamino)benzoic acid?
The IUPAC name is 4-methyl-3-(pentanoylamino)benzoic acid.
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