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Substance Name: Acetyl acetone
RN: 123-54-6
UNII: 46R950BP4J
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
Classification Codes
- Agricultural Chemical
- Fungicide, Bactericide, Wood Preservative
- Mutation Data
- Reproductive Effect
- Skin / Eye Irritant
- TSCA Flag SP (Substance is Identified in a Proposed Significant New Use Rule)
Molecular Formula
- C5-H8-O2
Molecular Weight
- 100.116
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Acetyl acetone
- Acetylacetone
Synonyms
- 2,4-Dioxopentane
- 2,4-Pentadione
- 2-Propanone, acetyl-
- 4-01-00-03662 (Beilstein Handbook Reference)
- ACAC
- Acetoacetone
- Acetone, acetyl-
- Acetyl 2-propanone
- Acetyl acetone
- Acetylacetone
- AI3-02266
- BRN 0741937
- CCRIS 3466
- Diacetylmethane
- EC 204-634-0
- EINECS 204-634-0
- HSDB 2064
- NSC 5575
- Pentan-2,4-dione
- Pentanedione
- Pentanedione-2,4
- UNII-46R950BP4J
Systematic Names
- 2,4-Pentanedione
- Acetylacetone
- Pentane-2,4-dione
Superlist Names
- 2,4-Pentanedione
- Pentane-2,4-dione
- Pentane-2,4-dione [UN2310] [Flammable liquid]
- UN2310
Registry Numbers
CAS Registry Number
- 123-54-6
FDA UNII
- 46R950BP4J
Other Registry Number
- 81235-32-7
System Generated Number
- 0000123546
Structure Descriptors
InChI
1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3InChIKey
YRKCREAYFQTBPV-UHFFFAOYSA-NSmiles
C(CC(C)Toxicity
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LDLo | skin | 20mL/kg (20mL/kg) | National Technical Information Service. Vol. OTS0533573, | |
mouse | LD50 | intraperitoneal | 750mg/kg (750mg/kg) | National Technical Information Service. Vol. AD691-490, | |
mouse | LD50 | oral | 951mg/kg (951mg/kg) | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4773, 1982. | |
rabbit | LD50 | skin | 810uL/kg (0.81mL/kg) | Drug and Chemical Toxicology. Vol. 9, Pg. 133, 1986. | |
rat | LCLo | inhalation | 1000ppm/4H (1000ppm) | Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949. | |
rat | LD50 | oral | 55mg/kg (55mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(10), Pg. 88, 1987. |
rat | LDLo | intraperitoneal | 400mg/kg (400mg/kg) | Biochemical Pharmacology. Vol. 13, Pg. 285, 1964. |
Physical Properties
Physical Property | Value | Units | Temp (deg C) | Source |
---|---|---|---|---|
Melting Point | -2.30E+01 | deg C | EXP | |
Boiling Point | 138 | deg C | EXP | |
pKa Dissociation Constant | 8.93 | (none) | 25 | EXP |
log P (octanol-water) | 0.4 | (none) | EXP | |
Water Solubility | 1.66E+05 | mg/L | 20 | EXP |
Vapor Pressure | 2.96 | mm Hg | 20 | EXP |
Henry's Law Constant | 2.35E-06 | atm-m3/mole | 25 | EST |
Atmospheric OH Rate Constant | 1.15E-12 | cm3/molecule-sec | 25 | EXP |
Physical property data is provided to ChemIDplus by SRC, Inc.