4-Hydroxy-4-methyl-2-pentanone

Names

[ CAS No. ]:
123-42-2

[ Name ]:
4-Hydroxy-4-methyl-2-pentanone

[Synonym ]:
MFCD00004471
EINECS 204-626-7
4-hydroxy-4-methylpentan-2-one
4-Hydroxy-4-methyl-2-pentanone
Diacetone Alcohol

Chemical & Physical Properties

[ Density]:
0.938

[ Boiling Point ]:
166 ºC

[ Melting Point ]:
-42.8 °C

[ Molecular Formula ]:
C₆H₁₂O₂

[ Molecular Weight ]:
116.158

[ Flash Point ]:
58 ºC

[ Exact Mass ]:
116.083733

[ PSA ]:
37.30000

[ LogP ]:
-0.09

[ Vapour density ]:
4 (vs air)

[ Vapour Pressure ]:
0.5±0.6 mmHg at 25°C

[ Index of Refraction ]:
1.427

[ Stability ]:
Stable. Flammable. Incompatible with strong oxidizing agents, amines, ammonia, strong acids, strong bases, alkalies, aluminium.

[ Water Solubility ]:
MISCIBLE

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: SA9100000

CHEMICAL NAME :: 2-Pentanone, 4-hydroxy-4-methyl-

CAS REGISTRY NUMBER :: 123-42-2

BEILSTEIN REFERENCE NO. :: 1740440

LAST UPDATED :: 199712

DATA ITEMS CITED :: 44

MOLECULAR FORMULA :: C6-H12-O2

MOLECULAR WEIGHT :: 116.18

WISWESSER LINE NOTATION :: QX1&1&1V1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Human

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 28,262,1946

TYPE OF TEST :: Open irritation test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 30,63,1948

TYPE OF TEST :: Open irritation test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 6/29/1959

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: AJOPAA American Journal of Ophthalmology. (Ophthalmic Pub. Co., 435 N. Michigan Ave., Suite 1415, Chicago, IL 60611) Series 3: V.1- 1918- Volume(issue)/page/year: 29,1363,1946 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Human

DOSE/DURATION :: 100 ppm

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - headache Gastrointestinal - nausea or vomiting

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,21,1974

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Human

DOSE/DURATION :: 400 ppm

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - other changes

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,21,1974

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 30,63,1948

TYPE OF TEST :: LC - Lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >1500 ppm/8H

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 6/29/1959

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3024 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - coma

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 33,175,1928

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 3950 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 45,669,1956

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 933 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,3,1961

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 4653 mg/kg

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 33,175,1928

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 13500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,21,1974

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 2792 mg/kg

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 33,175,1928

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intramuscular

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 2792 mg/kg

TOXIC EFFECTS :: Behavioral - coma Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 33,175,1928 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4494 mg/m3/6W-I

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0536235 *** REVIEWS *** ACGIH TLV-TWA 238 mg/m3 (50 ppm) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 50 ppm (240 mg/m3) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: 3,70,1971 OSHA PEL (Gen Indu):8H TWA 50 ppm (240 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 50 ppm (240 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 50 ppm (240 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 50 ppm (240 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-AUSTRIA:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-BELGIUM:TWA 50 ppm (238 mg/m3) JAN 1993 OEL-DENMARK:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-FINLAND:TWA 50 ppm (240 mg/m3);STEL 75 ppm (360 mg/m3) JAN 1993 OEL-FRANCE:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-GERMANY:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-RUSSIA:STEL 100 mg/m3 JAN 1993 OEL-SWITZERLAND:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-TURKEY:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 50 ppm (240 mg/m3);STEL 75 ppm JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO DIACETONE ALCOHOL-air:10H TWA 50 ppm REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M4016 No. of Facilities: 20435 (estimated) No. of Industries: 191 No. of Occupations: 95 No. of Employees: 167915 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M4016 No. of Facilities: 20857 (estimated) No. of Industries: 194 No. of Occupations: 116 No. of Employees: 264662 (estimated) No. of Female Employees: 67291 (estimated)

Safety Information

[ Symbol ]:

GHS02, GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H226-H319

[ Precautionary Statements ]:
P305 + P351 + P338

[ Personal Protective Equipment ]:
Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xi:Irritant

[ Risk Phrases ]:
R36

[ Safety Phrases ]:
S24/25

[ RIDADR ]:
UN 1148 3/PG 3

[ WGK Germany ]:
1

[ RTECS ]:
SA9100000

[ Packaging Group ]:
III

[ Hazard Class ]:
3

[ HS Code ]:
2914130000

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

Acetone
4-methyl-4-(oxan-2-yloxy)pentan-2-one
4-Chloro-1,1-dimethoxybutane
methyl dithioacetate
Hexylene glycol
Ethanone,1-(3,3-dimethyl-2-oxiranyl)-
Benzyl chloride
methyl iodide
Citral

DownStream

3-Cyclohexene-1-carboxaldehyde,2,4,6-trimethyl-
Mesityl oxide
Ethoxyquin
Phorone
2-chloro-3,3,5-trimethyl-1-oxa-2$l^C6H10ClO2P-phosphacyclopent-4-ene 2-oxide
4-hydroxy-6-phenylhex-5-en-2-one
4-Hydroxy-5-methyl-2-hexanone
2-Hexanone, 4-hydroxy-5-methyl-, (4R)- (9CI)
Isophorone
(2-methyl-4-oxopentan-2-yl) acetate

Customs

[ HS Code ]: 2914400090

[ Summary ]:
2914400090 other ketone-alcohols and ketone-aldehydes。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

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d12-4-hydroxy-4-methyl-2-pentanone
1,1,1-Triphenyl-4-hydroxy-4-methyl-2-pentanone
2-Propenoic acid,2-ethylhexyl ester,polymer with 4-hydroxy-4-methyl-2-pentanone and 2-propenamide
4-hydroxy-4-methyl-2-oxoglutarate
4-Hydroxy-4-methylcyclohex-2-en-1-one
2-Pentanone, 3-hydroxy-4-methyl- (8CI,9CI)
2-(3-Fluorophenyl)propan-1-amine
2-(4-Ethoxyphenyl)propan-1-amine
2-[2-(Trifluoromethyl)phenyl]propan-1-amine
Octahydro-1H,3H,4H,5H,6H,7H,8H,9H,10H,11H,13H,14H,15H,16H,17H,18H,19H,20H-2,12-dioxa-3a,4a,5a,6a,7a,8a,9a,10a,13a,14a,15a,16a,17a,18a,19a,20a-hexadecaazabisbenzo[3',4']pentaleno[1',6':5,6,7]cycloocta[1,2,3-gh:1',2',3'-g'h']cycloocta[1,2,3-cd:5,6,7-c'd']dipentalene-4,6,8,10,14,16,18,20-octone
2-[(5-chloro-2-acetamidophenyl)amino]-N-(1-cyanocyclopentyl)acetamide
Pyrazolo pyrimidine, 5p
N-[2-Amino-4-(pyrrolidin-1-ylsulfonyl)phenyl]-beta-alanine
N-[2-Amino-4-(piperidin-1-ylsulfonyl)-phenyl]-beta-alanine
4-(3-Methoxyphenyl)-6-phenylpyrimidin-2-amine
tert-Butyl (2-{[2-amino-4-(pyrrolidin-1-ylsulfonyl)phenyl]amino}ethyl)carbamate