Cas no 3954-13-0 (1-isocyanatopentane)

1-Isocyanatopentane (CAS 3088-56-2) is a monofunctional aliphatic isocyanate with the molecular formula C6H11NO. This compound is characterized by its reactive isocyanate group (-NCO), which enables its use as a versatile intermediate in organic synthesis, particularly in the production of polyurethanes, coatings, adhesives, and specialty chemicals. Its linear pentyl chain contributes to favorable solubility in common organic solvents and compatibility with hydrophobic matrices. The isocyanate group exhibits high reactivity toward nucleophiles, such as alcohols and amines, facilitating crosslinking and polymerization processes. Proper handling is essential due to its moisture sensitivity and potential health hazards. Storage under inert conditions is recommended to maintain stability.
1-isocyanatopentane structure
1-isocyanatopentane structure
Product Name:1-isocyanatopentane
CAS No:3954-13-0
MF:C6H11NO
MW:113.157641649246
MDL:MFCD00144846
CID:44611
PubChem ID:206036
Update Time:2025-05-28

1-isocyanatopentane Chemical and Physical Properties

Names and Identifiers

    • 1-Pentyl isocyanate
    • 1-isocyanatopentane
    • Pentyl isocyanate
    • Isocyanicacid, pentyl ester (6CI,7CI,8CI)
    • Amyl isocyanate
    • n-Pentyl isocyanate
    • Pentylisocyanate
    • GEO-02093
    • MFCD00144846
    • Pentyl isocyanate, 98%
    • Pentane, 1-isocyanato-
    • SCHEMBL68026
    • 3954-13-0
    • A824610
    • n-pentylisocyanate
    • AKOS009156439
    • FT-0627397
    • VRVUKQWNRPNACD-UHFFFAOYSA-N
    • DTXSID10192662
    • EN300-144846
    • Amylisocyanat
    • 1-isocyanato-pentane
    • G77985
    • DB-049433
    • MDL： MFCD00144846
    • Inchi： 1S/C6H11NO/c1-2-3-4-5-7-6-8/h2-5H2,1H3
    • InChI Key： VRVUKQWNRPNACD-UHFFFAOYSA-N
    • SMILES： O=C=NCCCCC
    • BRN： 1746688

Computed Properties

  • Exact Mass: 113.08400
  • Monoisotopic Mass: 113.084
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 4
  • Complexity: 84.5
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8
  • Topological Polar Surface Area: 29.4A^2

Experimental Properties

  • Density: 0.878?g/mL?at 25?°C(lit.)
  • Boiling Point: 136-137?°C(lit.)
  • Flash Point: Fahrenheit: 89.6 ° f
    Celsius: 32 ° c
  • Refractive Index: n20/D 1.414(lit.)
  • PSA: 29.43000
  • LogP: 1.51240
  • Sensitiveness: Moisture Sensitive
  • Vapor Pressure: 0.1±0.5 mmHg at 25°C

1-isocyanatopentane Security Information

1-isocyanatopentane Customs Data

  • HS CODE：2929109000
  • Customs Data：

    China Customs Code:

    2929109000

    Overview:

    2929109000. Other isocyanates. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

1-isocyanatopentane Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
XI GE MA AO DE LI QI （ SHANG HAI ） MAO YI Co., Ltd.
389951-5G
1-isocyanatopentane
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 ￥960.6 2022-02-24
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
P919412-250mg
Pentyl isocyanate
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250mg
 ￥115.20 2022-01-10
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
P919412-1g
Pentyl isocyanate
 3954-13-0 ≥98%
1g
 ￥596.00 2022-09-01
abcr
AB179680-1 g
1-Pentyl isocyanate, 97%; .
 3954-13-0 97%
1g
 €66.50 2023-06-23
abcr
AB179680-5 g
1-Pentyl isocyanate, 97%; .
 3954-13-0 97%
5g
 €121.40 2023-06-23
Enamine
EN300-144846-0.1g
1-isocyanatopentane
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0.1g
 $19.0 2023-06-06
Enamine
EN300-144846-0.25g
1-isocyanatopentane
 3954-13-0 95%
0.25g
 $19.0 2023-06-06
Enamine
EN300-144846-0.5g
1-isocyanatopentane
 3954-13-0 95%
0.5g
 $19.0 2023-06-06
Enamine
EN300-144846-1.0g
1-isocyanatopentane
 3954-13-0 95%
1g
 $22.0 2023-06-06
Enamine
EN300-144846-2.5g
1-isocyanatopentane
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 $43.0 2023-06-06

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