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Hexanedioic acid, polymer with 1,2-ethanediol, 2,2-oxybis(ethanol)and 1,2,3-propanetriol structure
Hexanedioic acid, polymer with 1,2-ethanediol, 2,2-oxybis(ethanol)and 1,2,3-propanetriol structure

Hexanedioic acid, polymer with 1,2-ethanediol, 2,2-oxybis(ethanol)and 1,2,3-propanetriol

Iupac Name:oxolane-2,5-dione
CAS No.:108-30-5
Molecular Weight:100.07276
1. Names and Identifiers
1.1 Name
Hexanedioic acid, polymer with 1,2-ethanediol, 2,2-oxybis(ethanol)and 1,2,3-propanetriol
1.2 Synonyms

1,2,3-Propanetriol, polymer with 1,2-ethanediol, hexanedioic acid and 2,2′-oxybis[ethanol] 1,2-Ethanediol, polymer with hexanedioic acid, 2,2′-oxybis[ethanol] and 1,2,3-propanetriol Adipic acid-diethylene glycol-ethylene glycol-glycerol copolymer Adipic acid-monoethylene glycol-diethylene glycol-glycerol copolymer Ethanol, 2,2′-oxybis-, polymer with 1,2-ethanediol, hexanedioic acid and 1,2,3-propanetriol Hexanedioic acid, polymer with 1,2-ethanediol, 2,2′-oxybis[ethanol] and 1,2,3-propanetriol PE 2525

1.3 CAS No.
108-30-5
1.4 CID
7922
1.5 Molecular Formula
(CF2)nC5H9FO2S.Cl2CrHO (isomer)
1.6 Inchi
InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
1.7 InChkey
RINCXYDBBGOEEQ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(=O)OC1=O
1.9 Isomers Smiles
C1CC(=O)OC1=O
2. Properties
3.1 Melting point
118℃
3.1 Refractive index
1.497
3.1 Vapour pressure
5.58E-09mmHg at 25°C
3.1 Precise Quality
100.01600
3.1 PSA
43.37000
3.1 logP
-0.15000
3. Safety and Handling
4.1 Risk Statements
R22;R36/37
4.1 Safety Statements
S25
4.1 RIDADR
25kgs
4.1 WGK Germany
1
4.1 RTECS
WN0875000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:100.07276g/mol
  • Molecular Formula:(CF2)nC5H9FO2S.Cl2CrHO
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.5
  • Exact Mass:100.016043985
  • Monoisotopic Mass:100.016043985
  • Complexity:102
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • What products will be formed when B r X 2 / K O H " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" B r X 2 / K O H B r X 2 / K O H reacts with the following compound in water at room temperature? Here is what I think is possible: O H X − " style="po...
  • Predict the structures of the intermediates/products in the following reaction sequence: In the first step, I know that aluminium chloride is playing some role, as otherwise hydronium ion would have reacted with succinic anhydride to give succinic acid. I thought of the following two possibilities:...
  • The mechanism shown in the question seems reasonable enough to me. I would note that ring opening before the attack on the π " style="position: relative;" tabindex="0" id="MathJax-Element-4-Frame" class="MathJax" π π -system is likely, but not absolutely necessary. Loss of A l C l X 3 ...
  • Here is my proposed mechanism, something tells me that the intramolecular deprotonation happens after, and that this is not concerted. Is my mechanism correct?
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