Pentyl isocyanate - CAS 3954-13-0

Catalog:	BB024023
Product Name:	Pentyl isocyanate
CAS:	3954-13-0
Synonyms:	1-isocyanatopentane

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Computed Properties

IUPAC Name:	1-isocyanatopentane
Description:	Pentyl isocyanate (CAS# 3954-13-0 ) is a useful research chemical.
Molecular Weight:	113.16
Molecular Formula:	C6H11NO
Canonical SMILES:	CCCCCN=C=O
InChI:	InChI=1S/C6H11NO/c1-2-3-4-5-7-6-8/h2-5H2,1H3
InChI Key:	VRVUKQWNRPNACD-UHFFFAOYSA-N
Boiling Point:	136-137 °C
Purity:	95 %
Density:	0.878 g/cm³
Appearance:	Clear colorless liquid
Storage:	Flammables area
MDL:	MFCD00144846
LogP:	1.51240

Publication Number	Title	Priority Date
CN-112322034-A	Anti-yellowing nylon composite material and preparation method thereof	20201015
CN-111269128-A	Synthesis method of 1, 1' - (hexa-2, 4-diyne-1, 6-diyl) bis (3-alkyl urea) compound	20200402
WO-2021193950-A1	Carbodiimide composition, hardener composition, coating composition, and cured resin object	20200327
WO-2021187624-A1	Non-aqueous electrolyte and energy device using said non-aqueous electrolyte	20200319
WO-2021182152-A1	(poly)alkylene-glycol-containing compound	20200312

PMID	Publication Date	Title	Journal
16091349	20050901	Validation of a solvent-free sampler for the determination of low molecular weight aliphatic isocyanates under thermal degradation conditions	Journal of occupational and environmental hygiene

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[51355-91-0]
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[102388-00-1]
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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	84.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.084063974
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	113.084063974
Rotatable Bond Count:	4
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8