123-42-2

Name 4-Hydroxy-4-methyl-2-pentanone
CAS 123-42-2
EINECS(EC#) 204-626-7
Molecular Formula C6H12O2
MDL Number MFCD00004471
Molecular Weight 116.16
MOL File 123-42-2.mol

Chemical Properties

Appearance Diacetone alcohol is a colorless liquid. Mild, mint odor.
Melting point  -42.8 °C
Boiling point  166 °C(lit.)
density  0.938 g/mL at 20 °C
vapor density  4 (vs air)
vapor pressure  <1 mm Hg ( 20 °C)
refractive index  n20/D 1.423(lit.)
Fp  132 °F
storage temp.  Store below +30°C.
solubility  Soluble in alcohol, ether (Weast, 1986), and many other solvents, particular ketones such as acetone and 2-butanone.
form  Liquid
pka 14.57±0.29(Predicted)
color  Clear colorless
Odor Mild, pleasant.
Stability: Stable. Flammable. Incompatible with strong oxidizing agents, amines, ammonia, strong acids, strong bases, alkalies, aluminium.
explosive limit 1.8-6.9%(V)
Water Solubility  MISCIBLE
Specific Heat Capacity Cp(liquid):221.3J/(g·K),at 25℃
λmax 249nm(lit.)
Merck  14,2964
BRN  1740440
Concentration 0.1 mCi/ml
Solvent Ethanol
Specific Activity 25-50 mCi/mmol
Henry's Law Constant 3.8×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant 18.2(Ambient)
Exposure limits TLV-TWA 240 mg/m3 (50 ppm) (ACGIH); IDLH 2100 ppm (NIOSH).
Cosmetics Ingredients Functions PERFUMING
SOLVENT
FRAGRANCE
Cosmetic Ingredient Review (CIR) Diacetone Alcohol (123-42-2)
InChI 1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChIKey SWXVUIWOUIDPGS-UHFFFAOYSA-N
SMILES CC(=O)CC(C)(C)O
LogP -0.09 at 20℃
Surface tension 29.44 mN/m at 303.15K
CAS DataBase Reference 123-42-2(CAS DataBase Reference)
NIST Chemistry Reference 4-Hydroxy-4-methylpentan-2-one(123-42-2)
EPA Substance Registry System 123-42-2(EPA Substance)

Safety Data

Symbol(GHS)  Flame (GHS02)Exclamation Mark (GHS07)Health Hazard (GHS08)
GHS02,GHS07,GHS08
Signal word  Warning
Hazard statements  H226-H319-H335-H361fd
Precautionary statements  P202-P210-P233-P240-P305+P351+P338-P308+P313
Hazard Codes  Xi
Risk Statements 
R36:Irritating to the eyes.
Safety Statements 
S24/25:Avoid contact with skin and eyes .
OEB A
OEL TWA: 50 ppm (240 mg/m3)
RIDADR  UN 1148 3/PG 3
WGK Germany  1
RTECS  SA9100000
F  9
Autoignition Temperature 640 °C
TSCA  Yes
REACH Registrations Active
HazardClass  3
PackingGroup  III
HS Code  29144000
Storage Class 3 - Flammable liquids
Hazard Classifications Eye Irrit. 2
Flam. Liq. 3
Repr. 2
STOT SE 3
Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. Mddly toxic by skin contact. Human systemic effects by inhalation: headache, nausea or vomiting, eye and pulmonary changes. A skin, mucous membrane, and severe eye irritant. Can cause anemia and damage to liver and hdneys. Narcotic in high concentration. Flammable liquid when exposed to heat or flame; can react with oxidzing materials. Explosive in the form of vapor when exposed to heat or flame. To fight fire, use alcohol foam, foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
Hazardous Substances Data 123-42-2(Hazardous Substances Data)
Toxicity
LD50 orally in rats: 4.0 g/kg (Smyth)
IDLA 1,800 ppm [10% LEL]
IDLH 1,800 ppm [10% LEL]

Hazard Information

Material Safety Data Sheet(MSDS)

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