Basic Description

Synonyms	EINECS 219-763-8 \| Isocyanic Acid Hexyl Ester \| AKOS009158659 \| J-800358 \| Hexyl isocyanate, 97% \| 1-Propanaminium, 2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-3-(1-naphthalenyloxy)- \| Hexylisocyanate \| Hexane, 1-isocyanato- \| I0492 \| 1-Isocyanatohexane # \|
Specifications & Purity	≥98%(GC)
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic nitrogen compounds
  - Class Organonitrogen compounds
    - Subclass Isocyanates

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Isocyanates
Intermediate Tree Nodes	Not available
Direct Parent	Isocyanates
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
External Descriptors	isocyanates
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	504754976
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504754976
IUPAC Name	1-isocyanatohexane
INCHI	InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey	ANJPRQPHZGHVQB-UHFFFAOYSA-N
Smiles	CCCCCCN=C=O
Isomeric SMILES	CCCCCCN=C=O
WGK Germany	3
Molecular Weight	127.19
Reaxy-Rn	1751836
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751836&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

16 results found

Lot Number	Certificate Type	Date	Item
I2424421	Certificate of Analysis	Aug 28, 2024	H157416
I2424422	Certificate of Analysis	Aug 28, 2024	H157416
I2424423	Certificate of Analysis	Aug 28, 2024	H157416
I2424424	Certificate of Analysis	Aug 28, 2024	H157416
I2424425	Certificate of Analysis	Aug 28, 2024	H157416
I2424426	Certificate of Analysis	Aug 28, 2024	H157416
K2324196	Certificate of Analysis	Nov 10, 2023	H157416
K2324197	Certificate of Analysis	Nov 10, 2023	H157416
K2324198	Certificate of Analysis	Nov 10, 2023	H157416
K2324384	Certificate of Analysis	Nov 10, 2023	H157416
K2324385	Certificate of Analysis	Nov 10, 2023	H157416
K2324391	Certificate of Analysis	Nov 10, 2023	H157416
B2309307	Certificate of Analysis	Feb 20, 2023	H157416
B2309313	Certificate of Analysis	Feb 20, 2023	H157416
B2309317	Certificate of Analysis	Feb 20, 2023	H157416
G2220399	Certificate of Analysis	Jul 25, 2022	H157416

Show more⌵

Chemical and Physical Properties

Sensitivity	Air and moisture sensitive,heat sensitive
Refractive Index	1.4190 to 1.4210
Flash Point(°F)	138.2 °F
Flash Point(°C)	60°C
Boil Point(°C)	164°C
Molecular Weight	127.180 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	127.1 Da
Monoisotopic Mass	127.1 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	95.100
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Yan Zhuang, Zhihao Si, Siyu Pang, Hanzhu Wu, Jan Baeyens, Xinmiao Zhang, Peiyong Qin. (2023) Alkyl chain engineered photo-initiators for the fabrication of biobutanol permselective pervaporation membranes. JOURNAL OF MEMBRANE SCIENCE, 685 (121965).
2. Xianghao Meng, Fan Yi, Yue Qi, Jie Gao, Zexuan He, Zeyu Pei, Li-Bo Huang, Zhongyi Jiang. (2025) Bioinspired artificial water channels-COF membranes for enhanced desalination of brackish water. JOURNAL OF MEMBRANE SCIENCE, 723 (123942).
3. Jingjing Qin, Jiaming Liu, Dingsong Wang, Liyan Liang, Chaolong Yang, Maoping Lyu. (2024) High performance, self-healable and recyclable epoxy thermosets by integrating dynamic hindered urea bonds. POLYMER, 299 (126994).

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

=

Concentration

x

Volume

x

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

x

Volume 1 (V1)

=

Concentration 2 (C2)

x

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

=

Mass (in vial)

÷

Desired Reconstitution Concentration

SKU	Size	Availability	Price
H157416-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$12.90
H157416-5ml	5ml	2	$47.90
H157416-25ml	25ml	1	$126.90
H157416-100ml	100ml	1	$459.90

Hexyl Isocyanate - ≥98.0%(GC), high purity , CAS No.2525-62-4