Pinacolone
Pinacolone structure
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Common Name | Pinacolone | ||
|---|---|---|---|---|
| CAS Number | 75-97-8 | Molecular Weight | 100.159 | |
| Density | 0.8±0.1 g/cm3 | Boiling Point | 104.9±8.0 °C at 760 mmHg | |
| Molecular Formula | C6H12O | Melting Point | -52.5 °C | |
| MSDS | Chinese USA | Flash Point | 23.9±0.0 °C | |
| Symbol |
GHS02, GHS07 |
Signal Word | Danger | |
Use of PinacolonePinacolin is a metabolite of soman. |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 3,3-Dimethyl-2-butanone |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 0.8±0.1 g/cm3 |
|---|---|
| Boiling Point | 104.9±8.0 °C at 760 mmHg |
| Melting Point | -52.5 °C |
| Molecular Formula | C6H12O |
| Molecular Weight | 100.159 |
| Flash Point | 23.9±0.0 °C |
| Exact Mass | 100.088814 |
| PSA | 17.07000 |
| LogP | 1.07 |
| Vapour Pressure | 30.3±0.2 mmHg at 25°C |
| Index of Refraction | 1.394 |
| InChIKey | PJGSXYOJTGTZAV-UHFFFAOYSA-N |
| SMILES | CC(=O)C(C)(C)C |
| Stability | Stable. Incompatible with strong oxidizing agents. Flammable. |
| Water Solubility | 2.44 g/100 mL (15 ºC) |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS02, GHS07 |
|---|---|
| Signal Word | Danger |
| Hazard Statements | H225-H302 |
| Precautionary Statements | P210 |
| Personal Protective Equipment | Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter |
| Hazard Codes | F:Flammable |
| Risk Phrases | R11;R22 |
| Safety Phrases | S9-S16-S29-S33-S20/21 |
| RIDADR | UN 1224 3/PG 2 |
| WGK Germany | 2 |
| RTECS | EL7700000 |
| Packaging Group | II |
| Hazard Class | 3 |
| HS Code | 29141990 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 9 | |
|---|---|
| DownStream 10 | |
CAS#:917-92-0
CAS#:464-07-3
CAS#:563-79-1
CAS#:7664-93-9
CAS#:76-09-5
CAS#:5076-20-0
CAS#:39263-43-9
CAS#:451-40-1
CAS#:39199-12-7
CAS#:107047-18-7
CAS#:106596-69-4
CAS#:105602-69-5
CAS#:104940-88-7
CAS#:1048668-70-7
CAS#:606-23-5
CAS#:55107-14-7
CAS#:540-88-5
CAS#:598-98-1
CAS#:5469-26-1This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 29141990 |
|---|
This table lists relevant public references with title, journal and publication metadata for this compound.
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A novel carbonyl reductase with anti-Prelog stereospecificity from Acetobacter sp. CCTCC M209061: purification and characterization.
PLoS ONE 9(4) , e94543, (2014) A novel carbonyl reductase (AcCR) catalyzing the asymmetric reduction of ketones to enantiopure alcohols with anti-Prelog stereoselectivity was found in Acetobacter sp. CCTCC M209061 and enriched 27.5... |
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Isolation and characterization of 4-tert-butylphenol-utilizing Sphingobium fuliginis strains from Phragmites australis rhizosphere sediment.
Appl. Environ. Microbiol. 76(20) , 6733-40, (2010) We isolated three Sphingobium fuliginis strains from Phragmites australis rhizosphere sediment that were capable of utilizing 4-tert-butylphenol as a sole carbon and energy source. These strains are t... |
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Enhancement of hepatic microsomal esterase activity following soman pretreatment in guinea pigs.
Biochem. Pharmacol. 46(11) , 2083-92, (1993) Soman (pinacolyl methylphosphonofluoridate), a highly toxic organophosphate compound, has been found to be a strong inhibitor of hepatic microsomal carboxylesterase in vitro, but an enhancer of carbox... |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 3,3-dimethylbutan-2-on |
| EINECS 200-920-4 |
| tert-Butyl methyl ketone |
| Pinacolone |
| MFCD00008846 |
| CH3COC(CH3)3 |
| α,α,α-Trimethylacetone |
| 3,3-dimethylbutan-2-one |
| 3,3-Dimethyl-2-butanone |
| tert-butylmethyl ketone |
| UNII-3U1AAG3528 |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What are the uses of 3,3-Dimethyl-2-butanone? |
| A: Main uses of 3,3-Dimethyl-2-butanone: Pinacolin is a metabolite of soman. |
| Q: What are the downstream products of 3,3-Dimethyl-2-butanone? |
| A: Related downstream products(CAS) of 3,3-Dimethyl-2-butanone: 107047-18-7;106596-69-4;105602-69-5;104940-88-7;1048668-70-7;606-23-5;55107-14-7;540-88-5;598-98-1;5469-26-1. |
| Q: What are the upstream materials of 3,3-Dimethyl-2-butanone? |
| A: Related upstream materials(CAS) of 3,3-Dimethyl-2-butanone: 917-92-0;464-07-3;563-79-1;7664-93-9;76-09-5;5076-20-0;39263-43-9;451-40-1;39199-12-7. |
| Q: What is the InChIKey of 3,3-Dimethyl-2-butanone? |
| A: InChIKey of 3,3-Dimethyl-2-butanone is PJGSXYOJTGTZAV-UHFFFAOYSA-N. |
| Q: What is the safety information for 3,3-Dimethyl-2-butanone? |
| A: Safety information for 3,3-Dimethyl-2-butanone: S9-S16-S29-S33-S20/21. |
| Q: What is the LogP of 3,3-Dimethyl-2-butanone? |
| A: LogP of 3,3-Dimethyl-2-butanone is 1.07. |
| Q: What is the molecular weight of 3,3-Dimethyl-2-butanone? |
| A: Molecular weight of 3,3-Dimethyl-2-butanone is 100.159. |
| Q: What is the polar surface area (PSA) of 3,3-Dimethyl-2-butanone? |
| A: Polar surface area (PSA) of 3,3-Dimethyl-2-butanone is 17.07000. |
| Q: What is the English name of 3,3-Dimethyl-2-butanone? |
| A: The English name of 3,3-Dimethyl-2-butanone is 3,3-Dimethyl-2-butanone. |
| Q: What is the molecular formula of 3,3-Dimethyl-2-butanone? |
| A: Molecular formula of 3,3-Dimethyl-2-butanone is C6H12O. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Henan Tianfu Chemical Co., Ltd. |