trans-2-Pentenoic acid - CAS 13991-37-2

Name: trans-2-Pentenoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB009004
Product Name:	trans-2-Pentenoic acid
CAS:	13991-37-2
Synonyms:	2-Pentenoic acid, (2E)-; (2E)-2-Pentenoic acid; 2-Pentenoic acid, (E)-; (2E)-Pent-2-enoic acid; (E)-2-Pentenoic acid

Technical Data

Related CAS:	626-98-2 (rac-isomer)
IUPAC Name:	(E)-pent-2-enoic acid
Description:	trans-2-Pentenoic Acid has been used in preparation of new nonsteroidal human androgen receptor (hAR) agonists from an hAR antagonist pharmacophore, 2(1H)-piperidino[3,2-g]quinolinone.
Molecular Weight:	100.12
Molecular Formula:	C5H8O2
Canonical SMILES:	CCC=CC(=O)O
InChI:	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
InChI Key:	YIYBQIKDCADOSF-ONEGZZNKSA-N
Boiling Point:	174-175°C
Purity:	≥95%
Density:	1.008±0.06 g/cm3
Solubility:	62.9 mg/mL at 20 °C
Appearance:	Clear Colorless to Light Yellow Liquid
Storage:	Store at RT
MDL:	MFCD00002704
LogP:	1.03720

GHS Hazard Statement:	H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
21167710	20110501	Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A)	Bioorganic & medicinal chemistry letters
20513157	20101102	γ-Valerolactone ring-opening and decarboxylation over SiO2/Al2O3 in the presence of water	Langmuir : the ACS journal of surfaces and colloids
20954085	20101001	A new labdanic norditerpene from Pinus sylvestris	Natural product research
20617125	20100627	Extension of the PNA world by functionalized PNA monomers eligible candidates for inverse Diels Alder Click Chemistry	International journal of medical sciences
20480484	20100614	Pentenoic acid pathways for cellulosic biofuels	Angewandte Chemie (International ed. in English)

Complexity:	84.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	100.052429494
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1