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1-[2-(Trimethylsilyl)ethynyl]cyclopentan-1-ol structure
1-[2-(Trimethylsilyl)ethynyl]cyclopentan-1-ol structure

1-[2-(Trimethylsilyl)ethynyl]cyclopentan-1-ol

Iupac Name:propane-1,2-diol
CAS No.:57-55-6
Molecular Weight:76.09
1. Names and Identifiers
1.1 Name
1-[2-(Trimethylsilyl)ethynyl]cyclopentan-1-ol
1.2 Synonyms

1-((trimethylsilyl)ethynyl)cyclopentanol 1-(2-trimethylsilylethynyl)cyclopentanol 1-trimethylsilylethynylcyclopentan-1-ol cyclopentanone

1.3 CAS No.
57-55-6
1.4 CID
1030
1.5 Molecular Formula
C16H26CLNO (isomer)
1.6 Inchi
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
1.7 InChkey
DNIAPMSPPWPWGF-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(CO)O
1.9 Isomers Smiles
CC(CO)O
2. 3D Conformer
3. Properties
3.1 Melting Point
-60 °C
3.2 Vapour
0.08 mm Hg ( 20 °C)
3.3 Refractive Index
n20/D 1.432(lit.)
4. Safety and Handling
4.1 Safety Statements
24/25
4.2 PackingGroup
Z01
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:76.09g/mol
  • Molecular Formula:C16H26CLNO
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.9
  • Exact Mass:76.052
  • Monoisotopic Mass:76.052
  • Complexity:20.9
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:5
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
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  • I am looking to calculate the minimum heat needed to create vapor from a specific mixture. I have a mixture of 60 % C X 3 H X 8 O X 3 C X 3 H X 8 O X 3 (glycerine) and 40 % C X 3 H X 8 O X 2 C X 3 H X 8 O X 2 (propylene glycol, propane-1,2-diol). Total volume of the mixture is 3 ml. Here are some f...
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