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Substance Name: 3,3-Dimethyl-2-butanone
RN: 75-97-8
UNII: 3U1AAG3528
InChIKey: PJGSXYOJTGTZAV-UHFFFAOYSA-N
Note
- A metabolite of soman.
Molecular Formula
- C6-H12-O
Molecular Weight
- 100.1598
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- 3,3-Dimethyl-2-butanone
- Pinacolone
Synonyms
- 1,1,1-Trimethylacetone
- 2,2-Dimethyl-3-butanone
- 2,2-Dimethylbutanone
- 2-Butanone, 3,3-dimethyl-
- 3,3-Dimethyl-2-butanone
- 3,3-Dimethylbutanone
- 4-01-00-03310 (Beilstein Handbook Reference)
- AI3-03075
- BRN 1209331
- EINECS 200-920-4
- HSDB 5210
- Ketone, t-butyl methyl
- Ketone, tert-butyl methyl
- Methyl t-butyl ketone
- Methyl tert-butyl ketone
- Methyltert-butyl ketone
- NSC 935
- Pinacolin
- Pinacoline
- Pinacolone
- Pinakolin
- Pinakolin [German]
- t-Butyl methyl ketone
- tert-Butyl methyl ketone
- UNII-3U1AAG3528
Systematic Names
- 2-Butanone, 3,3-dimethyl-
- 3,3-Dimethylbutanone
Superlist Name
- 2-Butanone, 3,3-dimethyl-
Registry Numbers
CAS Registry Number
- 75-97-8
FDA UNII
- 3U1AAG3528
System Generated Number
- 0000075978
Structure Descriptors
InChI
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3InChIKey
PJGSXYOJTGTZAV-UHFFFAOYSA-NSmiles
CC(=O)Toxicity
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LC50 | inhalation | 5700mg/m3 (5700mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
mouse | LD50 | oral | 1625mg/kg (1625mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
rabbit | LD50 | oral | 900mg/kg (900mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
rat | LD50 | oral | 610mg/kg (610mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. |
Physical Properties
Physical Property | Value | Units | Temp (deg C) | Source |
---|---|---|---|---|
Melting Point | -5.25E+01 | deg C | EXP | |
Boiling Point | 106.1 | deg C | EXP | |
log P (octanol-water) | 1.2 | (none) | EXP | |
Water Solubility | 1.90E+04 | mg/L | 25 | EXP |
Vapor Pressure | 31.5 | mm Hg | 25 | EXP |
Henry's Law Constant | 2.18E-04 | atm-m3/mole | 25 | EST |
Atmospheric OH Rate Constant | 1.21E-12 | cm3/molecule-sec | 25 | EXP |
Physical property data is provided to ChemIDplus by SRC, Inc.