(2H6)propan-2-one

• ChemBase ID: 106240
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: CC(=O)C
• Canonical SMILES: CC(=O)C
• InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
• InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)propan-2-one; propan-2-one; (^2H₆propan-2-one
• IUPAC Traditional name: acetone; deuterated acetone
• Synonyms: Hexadeuteroacetone; Deuterated acetone; Acetone-d6; Acetone-d; ACETONE-D6; 氘代丙酮; 丙酮-D6; 氘代丙酮

Database IDs

• CAS Number: 666-52-4
• EC Number: 211-563-9
• MDL Number: MFCD00044635
• Beilstein Number: 1702935
• PubChem SID: 24867200; 24865739; 24850533; 24877784; 24854203; 24848854; 24867199; 24866475; 24878459; 24868888; 24874251; 162087674; 24867056; 24868149; 24857839; 24868148; 24865738; 24868139
• PubChem CID: 522220
• Chemspider ID: 455535
• Wikipedia Title: Deuterated_acetone

CALCULATED PROPERTIES

• Acid pKa: 19.51124
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.106279805
• LogD (pH = 7.4): 0.106279805
• Log P: 0.106279805
• Molar Refractivity: 16.1948 cm^3
• Polarizability: 6.329682 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Liquid in prescored ampoules, 0.5ml/ampoule; Liquid in prescored ampoules, 0.75ml/ampoule
• Melting Point: -93.8 °C(lit.); -94°C; -94°C
• Boiling Point: 55.5 °C(lit.); 56°C; 56°C
• Flash Point: -19 °C; -19 °C; -2.2 °F
• Density: .873 g/mL at 25 °C; 0.872; 0.872 g cm^-3; 0.872 g/mL at 25 °C(lit.)
• Refractive Index: 1.3554; n20/D 1.355(lit.)
• Vapor Pressure: 14.39 psi ( 55 °C); 15.07 psi ( 55 °C); 184 mmHg ( 20 °C); 24.5-25.3 kPa (at 20 °C); 3.67 psi ( 20 °C); 4.08 psi ( 20 °C)
• Vapor Density: 2 (vs air)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1090; UN1090
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36-66-67; R11, R36, R66, R67
• Safety Statements: 9-16-26; S9, S16, S26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: 13.2 %
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1090 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 99.9%; 99.9% (Isotopic); 99.96%
• Isotopic Purity: 100 atom % D; 99.5 atom % D; 99.9 atom % D; 99.96 atom % D
• Compostion: TMS, 0.1%
• Packaging: pk of 10 × 0.5 mL; pk of 10 × 0.75 mL; pk of 10 × 1 mL
• Contains: 0.03 % (v/v) TMS; 0.03% TMS; 0.05 % (v/v) TMS; 0.1 % (v/v) TMS; 1 % (v/v) TMS; 1% TMS
• Linear Formula: CD3COCD3

DETAILS

MP Biomedicals - 02510804

CD₃ COCD₃
Purity: 99.96% D atom
d= 0.87g/ml
Flammable liquid UN 1090

MP Biomedicals - 02511905

CD3COCD3
Purity: 99.9% D atom, 1% TMS
d= 0.87g/ml
Flammable liquid
UN 1090

MP Biomedicals - 02511703

CD3COCD3
Purity: 99.9% D atom
d= 0.87g/ml
Flammable liquid  UN 1090

Sigma Aldrich - 185973

Packaging
10g in prescored ampules, 25g and 50g in screw-cap bottles

Sigma Aldrich - 444855

Packaging
1 pkg in ampule

Sigma Aldrich - 522090

Packaging
10 g in glass bottle

Sigma Aldrich - 151793

Packaging
10 g in ampule
25, 50 g in glass bottle
10×0.75, 10×1 mL in ampule
100 g in Sure/Seal™

Sigma Aldrich - 718297

Packaging
10×0.5, 10×0.6 mL in ampule

Sigma Aldrich - 444715

Packaging
1 pkg in ampule

Sigma Aldrich - 366552

Packaging
10g in prescored ampule, 25g and 50g in screw-cap bottles

Sigma Aldrich - 175862

Packaging
10×0.5, 10×0.75 mL in ampule
25 g in glass bottle
5 g in ampule

Sigma Aldrich - 236969

Packaging
1 pkg in ampule

Sigma Aldrich - 540331

Packaging
10 mL in glass bottle

Sigma Aldrich - 444863

Packaging
10×0.5, 10×0.6, 10 mL in ampule
10, 25, 50 mL in glass bottle
100 mL in Sure/Seal™

Sigma Aldrich - 454133

Packaging
10 g in ampule
25, 50 g in glass bottle

Sigma Aldrich - 423114

Packaging
1 pkg in ampule

Sigma Aldrich - 411280

Packaging
1 pkg in ampule

Sigma Aldrich - 411272

Packaging
1 pkg in ampule

Sigma Aldrich - 530433

Packaging
10g packaged in ampules; 25g packaged in glass bottles

Sigma Aldrich - 434531

Packaging
10 g in ampule
10×1 mL in ampule
10, 25, 50 g in glass bottle

Sigma Aldrich - 236853

Packaging
Packaged in prescored ampule

Sigma Aldrich - 434523

Packaging
10 g in ampule
25, 50 g in glass bottle

Sigma Aldrich - 431923

Packaging
1 pkg in ampule
5×1 mL in ampule

Sigma Aldrich - 530891

Packaging
1 L in glass bottle