3-Methyl-2-buten-1-ol - CAS 556-82-1

Technical Data

IUPAC Name:	3-methylbut-2-en-1-ol
Description:	3-Methyl-2-buten-1-ol can be used as an additive to improve the antiknock properties of gasoline.
Molecular Weight:	86.13
Molecular Formula:	C5H10O
Canonical SMILES:	CC(=CCO)C
InChI:	InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChI Key:	ASUAYTHWZCLXAN-UHFFFAOYSA-N
Boiling Point:	140.00 °C (EPI 4.0)
Melting Point:	-86°C
Flash Point:	43°C
Purity:	98.0 %
Density:	0.848 g/cm³
Solubility:	Insoluble in water; soluble in alcohol.
Appearance:	Colorless liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
MDL:	MFCD00002916
LogP:	0.94490
Refractive Index:	1.440 : 1.445 at 20 deg C
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	1.05 [mmHg]

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22917856	20120915	Synthesis and SAR studies of 3-allyl-4-prenyloxyaniline amides as potent 15-lipoxygenase inhibitors	Bioorganic & medicinal chemistry
22305943	20120701	Polyprenols from the needles of Taxus chinensis var. mairei	Fitoterapia
22700231	20120601	Synthesis of a natural chalcone and its prenyl analogs--evaluation of tumor cell growth-inhibitory activities, and effects on cell cycle and apoptosis	Chemistry & biodiversity
22207146	20120501	Improved lycopene production by Blakeslea trispora with isopentenyl compounds and metabolic precursors	Biotechnology letters
22162874	20120301	Identification, functional characterization, and regulation of the enzyme responsible for floral (E)-nerolidol biosynthesis in kiwifruit (Actinidia chinensis)	Journal of experimental botany

Complexity:	51
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	86.073164938
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	86.073164938
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1