CAS 123-42-2|4-Hydroxy-4-methyl-2-pentanone

Introduction：Basic information about CAS 123-42-2|4-Hydroxy-4-methyl-2-pentanone, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Chemical & Physical Properties
3. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
4. Safety Information
5. Customs
6. Articles8
7. Synonyms

Common Name	4-Hydroxy-4-methyl-2-pentanone
CAS Number	123-42-2	Molecular Weight	116.158
Density	0.938	Boiling Point	166 ºC
Molecular Formula	C₆H₁₂O₂	Melting Point	-42.8 °C
MSDS	ChineseUSA	Flash Point	58 ºC
Symbol	GHS02, GHS07	Signal Word	Warning

Names

Name	diacetone alcohol
Synonym	More Synonyms

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
InChIKey	SWXVUIWOUIDPGS-UHFFFAOYSA-N
SMILES	CC(=O)CC(C)(C)O
Stability	Stable. Flammable. Incompatible with strong oxidizing agents, amines, ammonia, strong acids, strong bases, alkalies, aluminium.
Water Solubility	MISCIBLE

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

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%

Articles8

Oviposition in Delia platura (Diptera, Anthomyiidae): the role of volatile and contact cues of bean.

J. Chem. Ecol. 32(7) , 1399-413, (2006)

The choice of a suitable oviposition site by female insects is essential for survival of their progeny. Both olfactory and contact cues of the oviposition site may mediate this choice. The polyphagous...

L-proline catalyzed asymmetric transfer aldol reaction between diacetone alcohol and aldehydes.

Chem. Commun. (Camb.) (21) , 2450-1, (2004)

We demonstrate for the first time, L-proline as a chiral catalyst for transfer aldol reaction between aldehydes and diacetone alcohol.

Molecular probes of the mechanism of cytochrome P450. Oxygen traps a substrate radical intermediate.

Arch. Biochem. Biophys. 507(1) , 111-8, (2011)

The diagnostic substrate tetramethylcyclopropane (TMCP) has been reexamined as a substrate with three drug- and xenobiotic-metabolizing cytochrome P450 enzymes, human CYP2E1, CYP3A4 and rat CYP2B1. Th...

Synonyms

MFCD00004471

EINECS 204-626-7

4-hydroxy-4-methylpentan-2-one

4-Hydroxy-4-methyl-2-pentanone

Diacetone Alcohol

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