DL-1,2-Isopropylideneglycerol - CAS 100-79-8

Catalog:	BB000341
Product Name:	DL-1,2-Isopropylideneglycerol
CAS:	100-79-8
Synonyms:	Solketal; Isopropylidene glycerol; Glycerol dimethylketal

Technical Data

IUPAC Name:	(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
Description:	A MEK inhibitor with antitumor activity. DL-1,2-Isopropylideneglycerol is a natural product found in Streptomyces violaceus.
Molecular Weight:	132.16
Molecular Formula:	C6H12O3
Canonical SMILES:	CC1(OCC(O1)CO)C
InChI:	InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
InChI Key:	RNVYQYLELCKWAN-UHFFFAOYSA-N
Boiling Point:	188-189 °C
Melting Point:	-26.4 °C
Flash Point:	80°C
Purity:	98%
Density:	1.063 g/cm³
Solubility:	water, 3.549e+004 mg/L @ 25 °C (est)
Appearance:	Clear colorless liquid
Storage:	2-8°C
MDL:	MFCD00063238
LogP:	0.13020
Refractive Index:	1.433-1.435
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	107.0 [mmHg]

GHS Hazard Statement:	H315 (20.55%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P391, and P501
Signal Word:	Warning

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Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.078644241
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	132.078644241
Rotatable Bond Count:	1
Topological Polar Surface Area:	38.7 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2