Diisobutylcarbinol Structure

Diisobutylcarbinol

Chemical Properties

Melting point -65.15°C
Boiling point 178 °C(lit.)
Density  0.809 g/mL at 25 °C(lit.)
FEMA  3140 | 2,6-DIMETHYL-4-HEPTANOL
refractive index  n20/D 1.423(lit.)
FLAVIS Number 02.081 | 2,6-Dimethylheptan-4-ol
Flash point 158 °F
pka 15.31±0.20(Predicted)
form  clear liquid
color  Colorless to Almost colorless
Odor Characteristic.
Odor Type ethereal
Water Solubility  insoluble
JECFA Number 303
Henry's Law Constant 1.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
Cosmetics Ingredients Functions PERFUMING
InChI 1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
InChIKey HXQPUEQDBSPXTE-UHFFFAOYSA-N
SMILES CC(C)CC(O)CC(C)C
LogP 3.08
CAS DataBase Reference 108-82-7(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS) 2,6-DIMETHYL-4-HEPTANOL
EWG's Food Scores 1
FDA UNII X5ATE41R0F
NIST Chemistry Reference 4-Heptanol, 2,6-dimethyl-(108-82-7)
EPA Substance Registry System 4-Heptanol, 2,6-dimethyl- (108-82-7)
UNSPSC Code 12352100
NACRES NA.22

Safety

Symbol(GHS) Exclamation Mark (GHS07)
Signal wordWarning
Hazard statements H227
Precautionary statements P210-P280-P370+P378-P403+P235-P501
Risk Statements  36/37/38
Safety Statements  26-36/37/39-24/25
RIDADR  NA 1993 / PGIII
WGK Germany  2
RTECS  MJ3325000
TSCA  TSCA listed
HS Code  2905190098
Storage Class 10 - Combustible liquids
Hazardous Substances Data 108-82-7(Hazardous Substances Data)
Toxicity mouse,LD50,oral,3530mg/kg (3530mg/kg),Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961.
NFPA 704:
2
1 0

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