1,5-Pentanediol - CAS 111-29-5

Catalog:	BB002750
Product Name:	1,5-Pentanediol
CAS:	111-29-5
Synonyms:	pentane-1,5-diol
Application:	Used as plasticizer and brake fluid additive; Also used to make polyesters for emulsifying agents and resin intermediates.

Technical Data

IUPAC Name:	pentane-1,5-diol
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.
Molecular Weight:	104.15
Molecular Formula:	C5H12O2
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
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00002978
LogP:	0.14130
Refractive Index:	1.4499 at 20 °C
Stability:	Stable under recommended storage conditions
Vapor Pressure:	0.0039 [mmHg]

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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

Publication Number	Title	Priority Date
US-2016137584-A1	PROCESSES AND INTERMEDIATES FOR PREPARING a,w -DICARBOXYLIC ACID-TERMINATED DIALKANE ETHERS	20141114
WO-2015195430-A1	Repair compound and methods of use	20140620
WO-2015179072-A1	Dispersion comprising a partially neutralized esterified cellulose ether	20140520
WO-2015179073-A1	Capsule shells comprising an esterified cellulose ether	20140520
US-2015328106-A1	Antimicrobial hand wash composition	20140516

PMID	Publication Date	Title	Journal
22733605	20121201	Preparation and in vivo degradation of controlled biodegradability of electrospun silk fibroin nanofiber mats	Journal of biomedical materials research. Part A
22691416	20120901	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	20120801	The BUME method: a novel automated chloroform-free 96-well total lipid extraction method for blood plasma	Journal of lipid research
22669359	20120714	Catalyst-controlled reversal of chemoselectivity in acylation of 2-aminopentane-1,5-diol derivatives	Chemical communications (Cambridge, England)
22173989	20120213	Synthesis of high molecular weight polyesters via in vacuo dehydrogenation polymerization of diols	Macromolecular rapid communications

Complexity:	25.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	104.083729621
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	104.083729621
Rotatable Bond Count:	4
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1