(S)-1,2-Pentanediol - CAS 29117-54-2

Catalog:	BB020100
Product Name:	(S)-1,2-Pentanediol
CAS:	29117-54-2
Synonyms:	(2S)-pentane-1,2-diol; (2S)-pentane-1,2-diol

Technical Data

Patents

Computed Properties

IUPAC Name:	(2S)-pentane-1,2-diol
Description:	(S)-1,2-Pentanediol (CAS# 29117-54-2 ) is a useful research chemical.
Molecular Weight:	104.15
Molecular Formula:	C5H12O2
Canonical SMILES:	CCCC(CO)O
InChI:	InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m0/s1
InChI Key:	WCVRQHFDJLLWFE-YFKPBYRVSA-N
Boiling Point:	199.5 °C at 760 mmHg
Density:	0.974 g/cm³
MDL:	MFCD00272300
LogP:	0.13970

Publication Number	Title	Priority Date
WO-2021105779-A1	New solid forms of dapagliflozin	20191127
WO-2021089752-A1	Solid compositions comprising a glp-1 agonist, an sglt2 inhibitor and a salt of n-(8-(2-hydroxybenzoyl)amino)caprylic acid	20191107
WO-2021023811-A1	Solid compositions comprising a glp-1 agonist, an sglt2 inhibitor and a salt of n-(8-(2-hydroxybenzoyl)amino)caprylic acid	20190807
CN-112689621-A	Novel organoleptic compounds	20180817
US-2021179521-A1	Novel organoleptic compounds	20180817

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Complexity:	37.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
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:	3
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2