EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes

acetonyl acetone

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CAS Number: 110-13-4Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:203-738-3
Nikkaji Web:J5.518B
Beilstein Number:0506525
XlogP3:-0.30 (est)
Molecular Weight:114.14410000
Formula:C6 H10 O2
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:cosmetic fragrance agents and aromatic raw materials
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
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Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
Physical Properties:
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: -6.00 to -5.00 °C. @ 760.00 mm Hg
Boiling Point: 193.00 to 194.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.587000 mmHg @ 25.00 °C. (est)
Flash Point: 174.00 °F. TCC ( 79.00 °C. )
logP (o/w): -0.270
Soluble in:
 water, 1.791e+005 mg/L @ 25 °C (est)
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
Beijing Lys Chemicals
BOC Sciences
For experimental / research use only.
2,5-Hexanedione 95%
DeLong Chemicals America
EMD Millipore
For experimental / research use only.
Penta International
Santa Cruz Biotechnology
For experimental / research use only.
Sigma-Aldrich: Aldrich
For experimental / research use only.
2,5-Hexanedione ≥98%
For experimental / research use only.
Acetonylacetone >97.0%(GC)
Tianjin Danjun International
United International
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 36/38 - Irritating to skin and eyes.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 48 - Danger of serious damage to health by prolonged exposure.
S 01/02 - Keep locked up and out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 2076 mg/kg
Indian Journal of Experimental Biology. Vol. 24, Pg. 371, 1986.

oral-mouse LD50 2386 mg/kg
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956.

intraperitoneal-mouse LD50 1600 mg/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. 4777, 1982.

intraperitoneal-rat LD50 800 mg/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. 4777, 1982.

Dermal Toxicity:
skin-guinea pig LD50 6600 ul/kg
Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944.

Inhalation Toxicity:
inhalation-rat LCLo 2000 ppm/4H
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.

Safety in Use Information:
cosmetic fragrance agents and aromatic raw materials
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for acetonyl acetone usage levels up to:
  0.0100 % in the fragrance concentrate.
Recommendation for acetonyl acetone flavor usage levels up to:
 not for flavor use.
Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):110-13-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8035
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
EPA/NOAA CAMEO:hazardous materials
RTECS:MO3150000 for cas# 110-13-4
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:110-13-4
Pubchem (cid):8035
Pubchem (sid):134974023
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2914.19.0000
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
None Found
Occurrence (nature, food, other):note
 zygopetalum crinitum
Search Trop Picture
 acetone, acetonyl
alpha,beta-diacetyl ethane
2,5-hexane dione


PubMed:Alternative Biomarkers of n-Hexane exposure: Characterization of aminoderived pyrroles and thiol-pyrrole conjugates in urine of rats exposed to 2,5-Hexanedione.
PubMed:2,5-hexanedione altered the degradation of low-molecular-weight neurofilament in rat nerve tissues.
PubMed:Apoptotic and necrotic effects of hexanedione derivatives on the human neuroblastoma line SK-N-SH.
PubMed:Spectrophotometric analysis of solubilized rat hair proteins following intraperitoneal injection of 2,5-hexanedione.
PubMed:Induction of chromosome loss in yeast by combined treatment with neurotoxic hexacarbons and monoketones.
PubMed:Acetone potentiation and influence on the reversibility of 2,5-hexanedione-induced neurotoxicity studied with behavioural and morphometric methods in rats.
PubMed:Infertility in rats induced by 2,5-hexanedione in combination with acetone.
PubMed:Effects of 2,5-hexanedione alone and in combination with acetone on radial arm maze behavior, the "brain-swelling" reaction and synaptosomal functions.
PubMed:Long-term treatment with 2,5-hexanedione has no effect on the specific activity of some brain and liver glycolytic enzymes of adult rats.
PubMed:Correlation between behavioral and pathological changes in the evaluation of neurotoxicity.
PubMed:Comparison of the behavioral effects of neurotoxic and systemically toxic agents: how discriminatory are behavioral tests of neurotoxicity?
PubMed:Assessment of the effects of acrylamide, methylmercury, and 2,5-hexanedione on motor functions in mice.
metabolite of methyl-n-butyl ketone. metabolite of methyl-n-butyl ketone.
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