Benzoin
- Iupac Name：2-hydroxy-1,2-diphenylethanone
- CAS No.: 119-53-9
- Molecular Weight：212.24388
- Modify Date.: 2022-11-01 23:46
- Introduction: Off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color.
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1. Names and Identifiers
- 1.1 Name
- Benzoin
- 1.2 Synonyms
(±)-2-Hydroxy-1,2-diphenylethanone (±)-2-Hydroxy-2-phenylacetophenone (±)-Benzoin (RS)-Benzoin 1,2-Diphenyl-1-hydroxy-2-ethanone 1,2-diphenyl-2-hydroxyethanone 2-hydroxy-1,2-diphenyl ethanone 2-Hydroxy-1,2-diphenylethan-1-on 2-hydroxy-1,2-diphenyl-ethanon 2-Hydroxy-1,2-diphenylethanone 2-hydroxy-2-phenyl-acetophenon 2-Hydroxy-2-phenylacetophenone Acetophenone, 2-hydroxy-2-phenyl- AURORA KA-7034 BENZOIN GUM Benzoin Zone Refined Bitter almond oil camphor bitteralmondoilcamphor bitter-almond-oilcamphor Chc11,Benzoin desyl alcohol DL-BENZOIN EINECS 204-331-3 Ethanone, 2-hydroxy-1,2-diphenyl- FEMA 2132 Ketone, α-hydroxybenzyl phenyl MFCD00004496 Nisso Cure MB Persian balsam PHENYLBENZOYLCARBINOL α-Hydroxybenzyl Phenyl Ketone α-Hydroxy-α-phenylacetophenone
- 1.3 CAS No.
- 119-53-9
- 1.4 CID
- 8400
- 1.5 EINECS(EC#)
- 209-441-5
- 1.6 Molecular Formula
- C14H12O2 (isomer)
- 1.7 Inchi
- InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
- 1.8 InChkey
- ISAOCJYIOMOJEB-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
2. Properties
- 2.1 Density
- 1.310
- 2.1 Melting point
- 134-136℃
- 2.1 Boiling point
- 194℃ (12 mmHg)
- 2.1 Refractive index
- 1.609
- 2.1 Flash Point
- 154.8°C
- 2.1 Precise Quality
- 212.083725
- 2.1 PSA
- 37.30000
- 2.1 logP
- 2.60290
- 2.1 Solubility
- 0.3g/l
- 2.2 Appearance
- light yellow powder or crystals with a camphor-like odour
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- light yellow powder or crystals with a camphor-like odour
- 2.5 Color/Form
- Powder
- 2.6 Odor
- SWEET NON-DESCRIPT ODOR
- 2.7 PH
- ALC SOLN IS ACID TO LITMUS PAPER & BECOMES MILKY UPON ADDITION OF WATER
- 2.8 pKa
- 12.28±0.20(Predicted)
- 2.9 Water Solubility
- less than 0.1 mg/mL at 64° F (NTP, 1992)
- 2.10 Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- 2.11 StorageTemp
- Store below +30°C.
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins.
- 3.2 General Description
- Off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color.
- 3.3 Purification Methods
- Crystallise benzoin from CCl4, hot EtOH (8mL/g), or 50% acetic acid. Also crystallise it from high purity *benzene, then twice from high purity MeOH, to remove fluorescent impurities [Elliott & Radley Anal Chem 33 1623 1961]. It can be sublimed. [Beilstein 8 IV 1279.] Benzoin Preparation Products And Raw materials Preparation Products
- 3.4 Usage
- Degassing for powder coatings
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- 20/21/22-36/37/38
- 4.1 Safety Statements
- S24/25
- 4.1 Exposure Standards and Regulations
- 121.1164, LIMITATIONS: SYNTHETIC FLAVOR; 8.390, LIMITATIONS: DILUENT IN INKS FOR MARKING FRUITS & VEGETABLES. PRODUCT SPECIFICATIONS APPLY.
- 4.2 Fire Hazard
- Flash point data for 2-Hydroxy-2-phenylacetophenone are not available; however, 2-Hydroxy-2-phenylacetophenone is probably combustible.
- 4.3 RIDADR
- NONH for all modes of transport
- 4.3 FirePotential
- SLIGHT, WHEN HEATED...
- 4.4 Safety Profile
- Slightly toxic by ingestion andskin contact. Mutation data reported. A flammable liquid.When heated to decomposition it emits acrid smoke andirritating fumes.
- 4.5 WGK Germany
- 2
- 4.5 RTECS
- DI1590000
- 4.5 Toxicity
- LD50 orally in Rabbit: 10000 mg/kg LD50 dermal Rabbit 8870 mg/kg
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
7. Synthesis Route
119-53-9Total: 316 Synthesis Route
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Literatures:
Donohoe, Timothy J.; Jahanshahi, Ali; Tucker, Michael J.; Bhatti, Farrah L.; Roslan, Ishmael A.; Kabeshov, Mikhail; Wrigley, Gail
Chemical Communications, 2011 , vol. 47, # 20 p. 5849 - 5851
Yield: ~67%
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9. Other Information
- 9.0 Usage
- Benzoin is used as a flavor, antiseptic and photopolymerization catalyst. It is also used as a raw material in organic syntheses. It serves as a precursor to benzil, which is a photoinitiator. Further, it is used as degassing agent for powder coatings. In addition to this, it is used as an additive and in powder coating to remove the pinhole phenomenon.
- 9.1 Merck
- 14,1093
- 9.2 BRN
- 391839
- 9.3 毒性
- GRAS(FEMA)。
- 9.4 Chemical Properties
- light yellow powder or crystals with a camphor-like odour
- 9.5 Chemical Properties
- Benzoin has a faint, sweet, balsamic odor.
- 9.6 Occurrence
- Benzoin is a resin from the trees of genus Styrax.
- 9.7 Uses
- Degassing for powder coatings
- 9.8 Uses
- benzoin is a fragrant essential oil with bactericidal, anti-irritation, and anti-itching properties. It is considered a good ingredient for reducing skin redness and is a preservative of fats. Although its primary constituent is benzoic acid, it also contains canillin and an oily aromatic liquid. This balsamic resin is extracted by cutting deeply into the trunks of trees that grow primarily in Indonesia and Thailand.
- 9.9 Definition
- ChEBI: A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins.
- 9.10 Definition
- benzoin: A colourless crystallinecompound, C6H5CHOHCOC6H5; m.p.137°C. It is a condensation product ofbenzenecarbaldehyde (benzaldehyde),made by the action of sodiumcyanide on benzenecarbaldehyde inalcoholic solution. It also occurs naturallyas the resin of a tropical tree. Itis both a secondary alcohol and a ketone,and gives reactions characteristicof both types of compound.
- 9.11 Taste threshold values
- Taste characteristics at 25 ppm: spicy, balsamic, resinous, fruity with an herbal nuance.
- 9.12 General Description
- Off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color.
- 9.13 Air & Water Reactions
- Insoluble in water.
- 9.14 Reactivity Profile
- 2-Hydroxy-2-phenylacetophenone is sensitive to heat and light. 2-Hydroxy-2-phenylacetophenone is incompatible with oxidizers. 2-Hydroxy-2-phenylacetophenone reduces Fehling's solution.
- 9.15 Hazard
- Highly toxic.
- 9.16 Safety Profile
- Slightly toxic by ingestion andskin contact. Mutation data reported. A flammable liquid.When heated to decomposition it emits acrid smoke andirritating fumes.
- 9.17 Chemical Synthesis
- It may be prepared by condensation of benzaldehyde with an alkali cyanide and used in organic synthesis.
- 9.18 Purification Methods
- Crystallise benzoin from CCl4, hot EtOH (8mL/g), or 50% acetic acid. Also crystallise it from high purity *benzene, then twice from high purity MeOH, to remove fluorescent impurities [Elliott & Radley Anal Chem 33 1623 1961]. It can be sublimed. [Beilstein 8 IV 1279.]
10. Computational chemical data
- Molecular Weight: 212.24388g/mol
- Molecular Formula: C14H12O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 212.083729621
- Monoisotopic Mass: 212.083729621
- Complexity: 225
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 37.3
- Heavy Atom Count: 16
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwAIAAAgCIAqBSAAICAAAkAAAIiAFACMgINjKAFRCAcQAkwAEImYeIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
-
Tincture of benzoin solution is a topical adhesive agent used to provide tackiness and enhance the adhesive property of tape. It is particularly useful for facial areas that are difficult to dress with tape such as the angle of the mouth or around the eyes. The resin compound found in tincture of b...
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