2,2-Dimethoxy-2-phenylacetophenone (HCID 90571)

Overview

2,2-dimethoxy-2-phenylacetophenone has been reported in Camellia sinensis with data available.

Names & identifiers

Preferred name: 2,2-Dimethoxy-2-phenylacetophenone
IUPAC: 2,2-dimethoxy-1,2-diphenylethanone
English name: 2,2-Dimethoxy-2-phenylacetophenone
Molecular formula: C16H16O3
Molecular weight: 256.3

Names & synonyms

2,2-Dimethoxy-2-phenylacetophenone24650-42-82,2-Dimethoxy-1,2-diphenylethanoneBenzil dimethyl ketalIrgacure 651Ethanone, 2,2-dimethoxy-1,2-diphenyl-Kayacure BDMKBenzil dimethyl acetalEsacure KB 11,2-Diphenyl-2,2-dimethoxyethanoneLucirin BDKPhotomer 51

Show more names

DMPABDK2,2-bimethoxy-2-phenylacetophenoneirgacure6512,2-dimethoxy-1,2-diphenylethan-1-oneirg651Benzoin dimethyl etherIHT-PI BDKBenzoin diMethyl ether (DMPA)

Irgacure 621Irgacure 641Irgacure E 651Irgacure I 651Benzil mono(dimethyl ketal)Benzil mono(dimethyl acetal)Phenyldimethoxyacetophenone2,2-Dimethoxyphenylacetophenone

Database identifiers

CAS: 24650-42-8
PubChem CID: 90571
DTXSID: DTXSID7037715
ChEMBL: CHEMBL364734
UNII: 1DK0094V28
EC Number: 246-386-6
Nikkaji: J208.403A

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 284

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Aromatic Compounds

Endocrine DisruptorsPotential endocrine disrupting compound

Physical Description · 2 items

Dry Powder; Large Crystals

Colorless crystalline solid; [Sigma-Aldrich MSDS]

Collision Cross Section170.6 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7037715]

Physicochemical properties

Melting point: 67 · 67-70 °C(lit.)
Boiling point: 169 °C · 169°C 7mm
Density: 1.132 · 1.1320 (rough estimate)
vapor pressure: 0.002 Pa · 0.002Pa at 25℃
refractive index: 1.559 · 1.5590 (estimate)
Flash point: 190 °C · 190 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 20 mg/mL, · methylene chloride: 20 mg/mL, clear
form: Crystalline Powder
color: White to pale yellow
Water Solubility: 66.32 mg/L · 66.32mg/L at 25℃
BRN: 2054295 · 2054295
Stability: Stable, but light-sensitive. Combustible. Incompatible with strong acids, strong oxidizing agents.
Cosmetics Ingredients Functions: FRAGRANCE
InChI: 1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N
SMILES: COC(OC)(C(=O)c1ccccc1)c2ccccc2
LogP: 2.95 at · 2.95 at 25℃
CAS DataBase Reference: 24650 · 24650-42-8(CAS DataBase Reference)
FDA UNII: 1 DK0094V28 · 1DK0094V28
NIST Chemistry Reference: 2 · Ethanone, 2,2-dimethoxy-1,2-diphenyl-(24650-42-8)
EPA Substance Registry System: 2 · Ethanone, 2,2-dimethoxy-1,2-diphenyl- (24650-42-8)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 302 · H302-H373-H412
Precautionary statements: 260 · P260-P264-P270-P273-P301+P312-P314
target organs: oral cavity
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,N
Risk Statements: 43 · 43-50/53
Safety Statements: 36 · 36/37-60-61
RIDADR: 3077 · UN 3077 9/PG 3
WGK Germany: 2 · 2
RTECS: 5775658 · KM5775658
F: 8 · 8
TSCA: TSCA listed
HazardClass: 9 · 9
PackingGroup: III
HS Code: 29145090 · 29145090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3STOT RE 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.3% (10 of 3373) of reports.

Warning

H302 (65.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P301+P317, P319, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3373 reports by companies from 26 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Ethanone, 2,2-dimethoxy-1,2-diphenyl-

Ethanone, 2,2-dimethoxy-1,2-diphenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 2,2-dimethoxy-1,2-diphenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 10-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5410

Ethanone, 2,2-dimethoxy-1,2-diphenyl-: Non hazardous

Hazards Summary · 1 item

Causes other liver changes and changes in liver and kidney weights in 90-day constant oral studies of rats; [RTECS] May cause irritation and respiratory sensitization; Causes photosensitivity, with light induced allergic reactions ranging from sunburn-like reactions to edematous, vesiculated lesions, or bullae; [Sigma-Aldrich MSDS] A mild eye irritant; No sensitization observed in experimental animals; [IGM Resins MSDS] See Benzoin.

Hazard Classes and CategoriesAcute Tox. 4 (65.1%)

Toxicology

Adverse EffectsDermatotoxin - PACD (photoallergic contact dermatitis).

Safety data

F: 8
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 2
tsca: TSCA listed
rtecs: KM5775658
ridadr: UN 3077 9/PG 3
hs_code: 29145090
risk_code: 43-50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xi,N
safety_code: 36/37-60-61
hazard_class: 9
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: oral cavity
Hazard statements: H302-H373-H412
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3STOT RE 2
Precautionary statements: P260-P264-P270-P273-P301+P312-P314

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Used to make large scale chemicals; [ExPub: ECHA REACH Registrations] Used as a photo-initiator for UV-curable inks, coatings, adhesives, fillers, etc.; [IGM Resins MSDS]

Painting (Pigments, Binders, and Biocides) [Category: Paint]

U.S. Production2023: 250,000 - <400,000 lb

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesTanning agents not otherwise specified

General Manufacturing Information · 2 items

Miscellaneous Manufacturing

Ethanone, 2,2-dimethoxy-1,2-diphenyl-: ACTIVE