1,5-Pentanediol

Product Information

Molecular Formula:
C5H12O2
Molecular Weight:
104.15
Description
1,5-Pentanediol (CAS# 111-29-5) is used as a reagent in the total synthesis of (+)-Rubriflordilactone A, a nortriterpenoid natural product. 1,5-Pentanediol is also the starting material in the synthesis of Pseudomonic Acid D Sodium (P839520); an antibiotic isolated from Pseudomonas fluorescens.
Synonyms
pentane-1,5-diol
IUPAC Name
pentane-1,5-diol
Canonical SMILES
C(CCO)CCO
InChI
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChI Key
ALQSHHUCVQOPAS-UHFFFAOYSA-N
Boiling Point
239 ℃
Melting Point
-16 ℃
Flash Point
135 ℃
Purity
99.8 %
Density
0.994 g/cm3
Solubility
Miscible with water
Appearance
Clear colorless oily liquid
Application
Used as plasticizer and brake fluid additive; Also used to make polyesters for emulsifying agents and resin intermediates.
Refractive Index
1.4499 at 20 °C
Stability
Stable under recommended storage conditions
LogP
0.14130
Vapor Pressure
0.0039 [mmHg]
Henry's Law Constant
3.1X10-7atm-cu m/mol at 25 °C (est)
Decomposition
When heated to decomposition it emits acrid smoke and irritating fumes

Safety Information

Hazards
H302:
Harmful if swallowed.
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
-0.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
104.083729621 g/mol
Monoisotopic Mass
104.083729621 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
25.3
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
US-2016137584-A1 PROCESSES AND INTERMEDIATES FOR PREPARING a,w -DICARBOXYLIC ACID-TERMINATED DIALKANE ETHERS 2014-11-14
WO-2015195430-A1 Repair compound and methods of use 2014-06-20
WO-2015179072-A1 Dispersion comprising a partially neutralized esterified cellulose ether 2014-05-20
WO-2015179073-A1 Capsule shells comprising an esterified cellulose ether 2014-05-20
US-2015328106-A1 Antimicrobial hand wash composition 2014-05-16
WO-2015175129-A1 An antimicrobial hand wash composition 2014-05-16
US-2015291562-A1 Imide-based modulators of proteolysis and associated methods of use 2014-04-14
US-2016058872-A1 Imide-based modulators of proteolysis and associated methods of use 2014-04-14
WO-2015156922-A1 Dispersion comprising an esterified cellulose ether 2014-04-08
WO-2015136090-A1 Hexahydrodiazepinoquinolines carrying a cyclic radical 2014-03-14

Literatures

PMID Publication Date Title Journal
22733605 2012-12-01 Preparation and in vivo degradation of controlled biodegradability of electrospun silk fibroin nanofiber mats Journal of biomedical materials research. Part A
22691416 2012-09-01 Polyglycerol fatty acid ester surfactant-based microemulsions for targeted delivery of ceramide AP into the stratum corneum: formulation, characterisation, in vitro release and penetration investigation European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
22645248 2012-08-01 The BUME method: a novel automated chloroform-free 96-well total lipid extraction method for blood plasma Journal of lipid research
22669359 2012-07-14 Catalyst-controlled reversal of chemoselectivity in acylation of 2-aminopentane-1,5-diol derivatives Chemical communications (Cambridge, England)
22173989 2012-02-13 Synthesis of high molecular weight polyesters via in vacuo dehydrogenation polymerization of diols Macromolecular rapid communications
22066681 2011-12-22 Theoretical calculation of the OH vibrational overtone spectra of 1,5-pentanediol and 1,6-hexanediol The journal of physical chemistry. A
21347475 2011-04-07 Direct catalytic conversion of furfural to 1,5-pentanediol by hydrogenolysis of the furan ring under mild conditions over Pt/Co2AlO4 catalyst Chemical communications (Cambridge, England)
21157012 2011-01-28 The size control of silver nanocrystals with different polyols and its application to low-reflection coating materials Nanotechnology
22110867 2011-01-01 Anisotropic nanomaterials: structure, growth, assembly, and functions Nano reviews
21058660 2010-12-03 A practical total synthesis of (+)-spirolaxine methyl ether The Journal of organic chemistry
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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