Diacetamate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Diacetamate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Diacetamate?

The molecule Diacetamate presents a molecular formula of C10H11NO3 and its IUPAC name is (4-acetamidophenyl) acetate.

A diacetamide molecule is a small, organic molecule that consists of two acetamide groups connected by a central carbon atom. This molecule is used in a variety of applications, including as a food additive, as a pharmaceutical intermediate, and in the production of plastics..

Diacetamide is a white, crystalline solid that is soluble in water and has a melting point of 102-104 degrees Celsius. It has a strong, unpleasant odor and lies as a hazardous material..

Diacetamide is produced by the reaction of acetic acid and ammonia. It is used as a food additive in a variety of products, including baked goods, processed meats, and cheeses. It is also used as a pharmaceutical intermediate in the production of a number of drugs, including the anticonvulsant drug phenytoin..

Diacetamide is also used in the production of plastics. It is added to polyvinyl chloride (PVC) to improve its flexibility and durability..

Diacetamide is considered a safe food additive by the US Food and Drug Administration (FDA). However, it lies as a hazardous material and should be handled with care..

3D structure

Cartesian coordinates

Geometry of Diacetamate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Diacetamate UJAOSPFULOFZRR-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Diacetamate

 

Molecule descriptors

 
IUPAC name(4-acetamidophenyl) acetate
InChI codeInChI=1S/C10H11NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3-6H,1-2H3,(H,11,12)
InChI KeyUJAOSPFULOFZRR-UHFFFAOYSA-N
SMILESCC(=O)Nc1ccc(OC(C)=O)cc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (4-acetamidophenyl) acetate
  • 2623-33-8
  • 3-(4-METHYLBENZOYL)ACRYLICACID
  • 4'-Acetoxyacetanilide
  • 4'-Acetoxyacetanilide (Acetaminophen RCA) solution
  • 4-(Acetylamino)phenyl Acetate (N,O-Diacetyl-4-aminophenol)
  • 4-(Acetylamino)phenyl acetate
  • 4-Acetamidophenyl acetate
  • 4-Acetoxyacetanilide
  • A0067
  • AB01563223_01
  • AG-670/32634053
  • AI3-17250
  • AS-48014
  • Acetamide, N-(4-(acetyloxy)phenyl)-
  • Acetamide, N-[4-(acetyloxy)phenyl]-
  • Acetaminophen Acetate (Acetaminophen Impurity)
  • Acetaminophen Related Compound A
  • Acetaminophen acetate
  • Acetanilide, 4'-hydroxy-, acetate
  • Acetanilide, 4'-hydroxy-, acetate (ester)
  • Acetanilide, acetate (ester)
  • Acetic acid 4-(acetylamino)phenyl ester
  • Acetic acid 4-acetylamino-phenyl ester
  • BFG1TY61BG
  • CCG-213946
  • CS-0005650
  • DSSTox_CID_26256
  • DSSTox_GSID_46256
  • DSSTox_RID_81483
  • Diacetamat
  • Diacetamate
  • Diacetamato
  • Diacetamatum
  • F17539
  • F3228-0190
  • FT-0661040
  • HMS3264O15
  • HMS559B16
  • HY-66004
  • J-016335
  • MFCD00059205
  • MLS006011695
  • Maybridge1_006198
  • N,O-Diacetyl-4-aminophenol
  • N,o-diacetyl-4-aminopheno
  • N-Acetyl-4-aminophenyl acetate
  • N-[4-(Acetyloxy)phenyl]acetamide
  • NCGC00160605-01
  • NSC 33893
  • NSC 6083
  • NSC-33893
  • NSC-6083
  • NSC-758889
  • NSC33893
  • NSC6083
  • NSC758889
  • O,N-Diacetyl-4-aminophenol
  • O-Acetylparacetamol
  • P-ACETOXYACETANILIDE
  • Pharmakon1600-01504515
  • Q27274637
  • SBI-0207076.P001
  • SMR002530013
  • SR-01000872731
  • SR-01000872731-1
  • STL034244
  • VU0606051-1

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1270
  • CAS-2623-33-8
  • UNII-BFG1TY61BG
  • AKOS002255264
  • BRD-K93611241-001-01-4
  • DTXSID2046256
  • CHEMBL2106185
  • Tox21_111931
  • EINECS 220-077-6
  • SCHEMBL863106

Physico-Chemical properties

IUPAC name(4-acetamidophenyl) acetate
Molecular formulaC10H11NO3
Molecular weight193.199
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity52.25
LogP1.6
Topological polar surface area55.4

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.