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Home> Encyclopedia >   /  Acidity Regulators  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Food Additives  /  Inorganic Acids
Benzoic acid,4-(acetyloxy)-3,5-dimethoxy- structure
Benzoic acid,4-(acetyloxy)-3,5-dimethoxy- structure

Benzoic acid,4-(acetyloxy)-3,5-dimethoxy-

Iupac Name:(E)-but-2-enedioic acid
CAS No.:110-17-8
Molecular Weight:116.072
1. Names and Identifiers
1.1 Name
Benzoic acid,4-(acetyloxy)-3,5-dimethoxy-
1.2 Synonyms

4-(Acetyloxy)-3,5-dimethoxy-benzoic acid 4-ACETOXY-3,5-DIMETHOXY BENZOIC ACID, ACETYL SYRINGIC ACID 4-ACETOXY-3,5-DIMETHOXYBENZOIC ACID ACETYL SYRINGIC ACID Benzoic acid, 4-(acetyloxy)-3,5-dimethoxy- O-acetylsyringic acid RARECHEM AL BE 0701 TIMTEC-BB SBB000792

1.3 CAS No.
110-17-8
1.4 CID
444972
1.5 Inchi
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
1.6 InChkey
VZCYOOQTPOCHFL-OWOJBTEDSA-N
1.7 Canonical Smiles
C(=CC(=O)O)C(=O)O
1.8 Isomers Smiles
C(=C/C(=O)O)\C(=O)O
2. 3D Conformer
3. Properties
3.1 Density
0.885
3.2 Melting Point
295-300℃
3.3 Boiling Point
208.5°Cat760mmHg
3.4 Vapour
1.54X10-4 mm Hg at 25 deg C
3.5 Refractive Index
1.5260 (estimate)
3.6 Flash Point
165.6°C
3.7 Color/Form
Powder
4. Safety and Handling
4.1 Risk Statements
R36
4.2 Safety Statements
S26
4.3 Hazard Note
H319
4.4 PackingGroup
Z01
4.5 Transport
UN 9126
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:116.072g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.3
  • Exact Mass:116.011
  • Monoisotopic Mass:116.011
  • Complexity:119
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCI ACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • My book claims: Fumaric acid can form intermolecular hydrogen bonds (strong) while maleic acid forms intramolecular hydrogen bonds (weak), hence fumaric acid has higher boiling point than maleic acid." The inter molcular hydrogen bonds in fumaric acid are said to be stronger than the intra molecula...
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