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

3D Mol Similar

(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

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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

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5. Computational chemical data

Molecular Weight：164.16g/mol
Molecular Formula：C_₂₄H_₂₉NO_₄S
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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