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Home> Encyclopedia >Pharmaceutical Intermediates>Catalyst and Auxiliary>Organic Intermediate
1-Hydroxycyclohexyl phenyl ketone structure
1-Hydroxycyclohexyl phenyl ketone structure

1-Hydroxycyclohexyl phenyl ketone

Iupac Name:(1-hydroxycyclohexyl)-phenylmethanone
CAS No.: 947-19-3
Molecular Weight:204.26494
Modify Date.: 2023-03-26 16:19
Introduction: Solid View more+
1. Names and Identifiers
1.1 Name
1-Hydroxycyclohexyl phenyl ketone
1.2 Synonyms

(1-Hydroxycyclohexyl)(phenyl)methanone (1-hydroxycyclohexyl)phenyl-methanon (1-hydroxycyclohexyl)phenyl-Methanone 1-(1-Hydroxy)cyclohexyl-1-phenyl ketone 1-Hydroxycyclohexylphenyl ketone 1-hydroxycyclohexylphenylketone 1-hydroxy-cyclohexyl-phenyl-ketone a-Hydroxycyclohexylphenylketone Bis[2-(1-hydroxycyclohexyl)phenyl]methanone EINECS 213-426-9 IHT-PI 184 Irgacure 184 Methanone, (1-hydroxycyclohexyl)phenyl- Methanone, bis[2-(1-hydroxycyclohexyl)phenyl]- MFCD00059561 Phenyl 1-hydroxycyclohexyl ketone Phenyl(1-hydroxycyclohexyl)methanone UI802

1.3 CAS No.
947-19-3
1.4 CID
70355
1.5 EINECS(EC#)
213-426-9
1.6 Molecular Formula
C13H16O2 (isomer)
1.7 Inchi
InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2
1.8 InChkey
QNODIIQQMGDSEF-UHFFFAOYSA-N
1.9 Canonical Smiles
C1CCC(CC1)(C(=O)C2=CC=CC=C2)O
1.10 Isomers Smiles
C1CCC(CC1)(C(=O)C2=CC=CC=C2)O
2. Properties
2.1 Density
225
2.1 Melting point
47-50℃
2.1 Boiling point
175℃ (15 mmHg)
2.1 Refractive index
1.607
2.1 Flash Point
144.2°C
2.1 Precise Quality
204.11500
2.1 PSA
37.30000
2.1 logP
2.56450
2.1 Appearance
White crystalline powder
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
Solid
2.4 pKa
13.23±0.20(Predicted)
2.5 Water Solubility
AUTOIGNITION
3. Safety and Handling
3.1 Hazard Codes
Xi
3.1 Risk Statements
R36
3.1 Safety Statements
S26
3.1 RIDADR
20kgs,
3.1 WGK Germany
-
3.1 Specification

The IUPAC name of?this chemical is?(1-hydroxycyclohexyl)-phenylmethanone. With the?CAS registry number 947-19-3,?it is also named as Methanone, (1-hydroxycyclohexyl)phenyl-.?The product's categories are?industrial / fine chemicals; functional materials; photopolymerization initiators; acetophenone; organic photoinitiators; polymerization initiators. The?other registry numbers are?127546-04-7,?150080-97-0,?191113-92-5 and 97396-91-3. It is white crystalline powder which is stable under normal temperature and pressure. Additionally, 1-Hydroxycyclohexyl phenyl ketone should be store in a cool dry place.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.62; (6)ACD/BCF (pH 7.4): 35.62; (7)ACD/KOC (pH 5.5): 449.08; (8)ACD/KOC (pH 7.4): 449.08; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.571; (13)Molar Refractivity: 58.81 cm3; (14)Molar Volume: 178.8 cm3; (15)Polarizability: 23.31×10-24 cm3; (16)Surface Tension: 48 dyne/cm; (17)Enthalpy of Vaporization: 61.47 kJ/mol; (18)Vapour Pressure: 3.68E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 204.11503; (21)MonoIsotopic Mass: 204.11503; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 15.

Uses of 1-Hydroxycyclohexyl phenyl ketone: It is used as high efficient UV-curable initiator and non-yellowing photoinitiator. And it is also used as?UV curable coatings and inks.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear chemical safety goggles, compatible chemical-resistant gloves and respirator

People can use the following data to convert to the molecule structure.?
1. SMILES:O=C(c1ccccc1)C2(O)CCCCC2
2.?InChI:InChI=1/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

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

7. Other Information
7.0 Usage
1-Hydroxycyclohexyl phenyl ketone is used as photoinitiator in UV-radiation-curable technologies which are used in various applications and industry branches such as printing and packaging, coatings, furniture and flooring and adhesives.
8. Computational chemical data
  • Molecular Weight: 204.26494g/mol
  • Molecular Formula: C13H16O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.6
  • Exact Mass: 204.115029749
  • Monoisotopic Mass: 204.115029749
  • Complexity: 223
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 15
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADESAmAAwAIAAAgCIAqBSAAICAAAkAAAIiAFAAMgIIDKAFRCAYQAkwAEIiYeIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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