(2S,4S)-(+)-Pentanediol - CAS 72345-23-4

Name: (2S,4S)-(+)-Pentanediol
Brand: BOC Sciences
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Catalog:	BB050223
Product Name:	(2S,4S)-(+)-Pentanediol
CAS:	72345-23-4
Synonyms:	2,4-Pentanediol, (2S,4S)-; (2S,4S)-2,4-Pentanediol; 2,4-Pentanediol, [S-(R,R)]-; (+)-(2S,4S)-Pentanediol; (+)-2,4-Pentanediol; (2S,4S)-(+)-2,4-Pentanediol; (2S,4S)-Pentanediol; (S,S)-(+)-2,4-Pentanediol; (S,S)-2,4-Pentanediol

Technical Data

Related CAS:	42075-32-1 ((2R,4R)-isomer)
IUPAC Name:	(2S,4S)-pentane-2,4-diol
Description:	(2S,4S)-(+)-Pentanediol is an optically active reagent used to prepare NIP-101, a potent calcium receptor antagonist.
Molecular Weight:	104.15
Molecular Formula:	C5H12O2
Canonical SMILES:	CC(CC(C)O)O
InChI:	InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/t4-,5-/m0/s1
InChI Key:	GTCCGKPBSJZVRZ-WHFBIAKZSA-N
Boiling Point:	111-113°C at 19 Torr
Melting Point:	50.5°C
Flash Point:	101 °C(213.8 °F)
Purity:	≥95%
Density:	0.974±0.06 g/cm3
Appearance:	White Crystalline Powder
Storage:	Store at RT under inert atmosphere
MDL:	MFCD00064276

Complexity:	39.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
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:	2
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1