2,3-Pentanedione - CAS 600-14-6

Technical Data

IUPAC Name:	pentane-2,3-dione
Description:	2,3-Pentanedione (CAS# 600-14-6) is a toxic chemical compound that is associated with respiratory diseases when inhaled. It is used as a flavoring agent for food industries and in the manufacturing of electronic cigarettes. It also functions as a reagent, solvent and starting material for organic synthesis.
Molecular Weight:	100.12
Molecular Formula:	C5H8O2
Canonical SMILES:	CCC(=O)C(=O)C
InChI:	InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
InChI Key:	TZMFJUDUGYTVRY-UHFFFAOYSA-N
Boiling Point:	110-112 °C
Melting Point:	-52 °C
Flash Point:	18°C
Density:	0.958 g/cm³
Solubility:	water, 66700 mg/L @ 15 °C (exp)
Appearance:	Colourless liquid (? some sources report this as being a deep green-yellow colour)
Storage:	2-8 °C
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00009313
LogP:	0.55450
Refractive Index:	1.402-1.406
Stability:	Stable. Highly flammable - store cool. Incompatible with strong oxidizing agents, reducing agents, strong bases.
Vapor Pressure:	21.4 [mmHg]

GHS Hazard Statement:	H225 (99.94%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P272, P280, P302+P352, P303+P361+P353, P305+P351+P338, P310, P314, P321, P333+P313, P363, P370+P378, P403+P235, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
JP-2021008565-A	Method for producing cellulose acetate and cellulose acetate	20190701
WO-2021002250-A1	Cellulose acetate and method for producing cellulose acetate	20190701
US-9155319-B1	Truncated gaussian distribution of coffee particles, cartridge assemblies, and uses thereof	20140814
WO-2015193302-A1	Surface treatment compositions comprising benefit agents	20140618
EP-2954785-A1	New composition for improvement of sweet taste comprising rubusoside or alpha-glycolsylrubusoside	20140613

PMID	Publication Date	Title	Journal
30926317	20190525	Rabbit dehydrogenase/reductase SDR family member 11 (DHRS11): Its identity with acetohexamide reductase with broad substrate specificity and inhibitor sensitivity, different from human DHRS11	Chemico-biological interactions
30710127	20190201	Transcriptomic response of primary human airway epithelial cells to flavoring chemicals in electronic cigarettes	Scientific reports
27984136	20170801	Pathology of diacetyl and 2,3-pentanedione airway lesions in a rat model of obliterative bronchiolitis	Toxicology
28595002	20170717	Diacetyl/l-Xylulose Reductase Mediates Chemical Redox Cycling in Lung Epithelial Cells	Chemical research in toxicology
25710175	20150101	Gene expression in obliterative bronchiolitis-like lesions in 2,3-pentanedione-exposed rats	PloS one

Complexity:	94.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.052429494
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	100.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1