1,3-Propanediol

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Catalog Number
ACM-MO-504632
Product Name
1,3-Propanediol
Structure
Structure
CAS
504-63-2
Category
Acetalization Reagents
Description
Liquid; OtherSolid, Liquid
Synonyms
1,3-Dihydroxypropane;
Trimethylene Glycol
IUPAC Name
Propane-1,3-diol
Molecular Weight
76.1 g/mol
Molecular Formula
C3H8O2
Canonical SMILES
C(CO)CO
InChI
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChI Key
YPFDHNVEDLHUCE-UHFFFAOYSA-N
Boiling Point
214 °C
Melting Point
-27 °C (lit.)
Flash Point
74 °C
Density
1.053 g/ml
Solubility
Completely miscible in water.Soluble in ether, alcohol.
Appearance
Colorless to Almost Colorless Clear Liquid
Autoignition Temperature
Ignition Temp: 752 °F/ 400 °C
Color/Form
Colorless to pale yellow, very viscid liquid
Complexity
12
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
EC Number
207-997-3
Exact Mass
76.0524
Formal Charge
0
H-Bond Acceptor
2
H-Bond Donor
2
Heavy Atom Count
5
Hydrogen Bond Acceptor Count
2
Hydrogen Bond Donor Count
2
Isotope Atom Count
0
LogP
-1.04 (LogP);log Kow = -1.04
Monoisotopic Mass
76.0524
NSC Number
65426
Other Experimental
BP: 209.5 °C; density: 1.070 g/cu cm at 14 °C; index of refraction: 1.4192 at 25 °C/D; very soluble in water; soluble in ethanol /1,3-Propanediol diacetate/;Henry's Law constant = 1.74X10-7 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 9.73X10-12 cu cm/molec-sec at 25 °C (est)
Physical State
Liquid
pKa
14.46±0.10
Refractive Index
1.44
Rotatable Bond Count
2
SpecificGravity
1.05
Stability
Chemical stability: Stable under recommended storage conditions.
Topological Polar Surface Area
40.5 Ų
UNII
5965N8W85T
Vapor Pressure
0.04 mmHg;0.0441 mm Hg at 25 °C
XLogP3
-1
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