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(2E)-3-(1,3-benzodioxol-5-yl)-1-cyclohexylprop-2-en-1-one structure
(2E)-3-(1,3-benzodioxol-5-yl)-1-cyclohexylprop-2-en-1-one structure

(2E)-3-(1,3-benzodioxol-5-yl)-1-cyclohexylprop-2-en-1-one

Iupac Name:(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal
CAS No.:154-17-6
Molecular Weight:164.16
1. Names and Identifiers
1.1 Name
(2E)-3-(1,3-benzodioxol-5-yl)-1-cyclohexylprop-2-en-1-one
1.2 Synonyms

(E)-3-(1,3-benzodioxol-5-yl)-1-cyclohexylprop-2-en-1-one 2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-cyclohexyl- 3-(1,3-Benzodioxol-5-yl)-1-cyclohexyl-2-propen-1-one AC1O654P

1.3 CAS No.
154-17-6
1.4 CID
108223
1.5 Molecular Formula
C24H29NO4S (isomer)
1.6 Inchi
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
1.7 InChkey
VRYALKFFQXWPIH-PBXRRBTRSA-N
1.8 Canonical Smiles
C(C=O)C(C(C(CO)O)O)O
1.9 Isomers Smiles
C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
2. Properties
3.1 Melting point
146-147 °C(lit.)
3.1 Refractive index
46.5 ° (C=1, H2O)
3.1 Vapour pressure
1.8E-08mmHg at 25°C
3.1 Precise Quality
164.06800
3.1 PSA
97.99000
3.1 logP
-2.34960
3. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.1 Safety Statements
24/25-37/39-36-26
4.1 WGK Germany
3
4.1 RTECS
MQ3325000
4. 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

5. Computational chemical data
  • Molecular Weight:164.16g/mol
  • Molecular Formula:C24H29NO4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.9
  • Exact Mass:164.06847348
  • Monoisotopic Mass:164.06847348
  • Complexity:116
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:98
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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