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

3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：100.07276g/mol
Molecular Formula：(CF_₂)nC_₅H_₉FO_₂S.Cl_₂CrHO
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

Reaction of Br2/KOH with succinic anhydride Sep 02 2021
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...
Reaction of anisole and succinic anhydride in presence of aluminium chloride Jun 17 2021
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:...
Mechanism for acylation of benzene with succinic anhydride [duplicate] Jun 14 2021
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 ...
Mechanism of Friedel-Crafts acylation with succinic anhydride Jun 12 2021
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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