3-Buten-1-ol - CAS 627-27-0

Catalog:	BB031763
Product Name:	3-Buten-1-ol
CAS:	627-27-0
Synonyms:	1-Buten-4-ol; 1-Hydroxy-3-butene; 3-Butenol; 3-Butenyl alcohol; 4-Hydroxy-1-butene; Allylcarbinol; Homoallyl alcohol; NSC 60194; β-Vinylethanol

Technical Data

Related CAS:	2382877-29-2 (Deleted CAS)
IUPAC Name:	but-3-en-1-ol
Description:	An impurity of Pemetrexed, which is used for the treatment of malignant pleural mesothelioma (MPM) in combination with cisplatin, a platinum-containing chemotherapeutic drug.
Molecular Weight:	72.11
Molecular Formula:	C4H8O
Canonical SMILES:	C=CCCO
InChI:	InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChI Key:	ZSPTYLOMNJNZNG-UHFFFAOYSA-N
Boiling Point:	112-114°C
Melting Point:	193°C
Flash Point:	32ºC
Purity:	≥95%
Density:	0.848 g/cm3
Solubility:	Soluble in Chloroform, Methanol
Appearance:	Clear colorless liquid
Storage:	Store at 2-8°C
MDL:	MFCD00002959
LogP:	0.55480
Refractive Index:	1.42-1.422
Stability:	Stable. Incompatible with acids, acid chlorides, acid anhydrides, oxidizing agents. Flammable.

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P370+P378, P391, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22902655	20120915	Synthesis and biological evaluation of optically active conjugated γ- and δ-lactone derivatives	Bioorganic & medicinal chemistry letters
22827503	20120817	Syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate via a diastereoselective oxy-Michael addition and oxocarbenium allylation	The Journal of organic chemistry
22476208	20120521	Stereoselective synthesis of functionalised carbocyclic amides: construction of the syn-(4aS,10bS)-phenanthridone skeleton	Organic & biomolecular chemistry
22354519	20120407	Total synthesis of (+)-anamarine	Organic & biomolecular chemistry
22148289	20120120	De novo synthesis of L-colitose and L-rhodinose building blocks	The Journal of organic chemistry

Complexity:	24.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	72.057514874
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	72.057514874
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6