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Aromatic building blocks

2-Phenylhexanenitrile

Also known as alpha-Butylbenzeneacetonitrile, Benzeneacetonitrile, alpha-butyl-, 2-phenyl-hexanenitrile

CAS 3508-98-3Formula C12H15NMolar mass 173.26 g/molEC 423-460-8
GHS signal word: Warning. Pictograms: Harmful or irritant, Hazardous to the environment
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2-Phenylhexanenitrile chemical structure, C12H15N, CAS 3508-98-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3508-98-3
Formula
C12H15N
Molar mass
173.26 g/mol
EC number
423-460-8
HS code
292690
Category
Aromatic building blocks

What is 2-Phenylhexanenitrile?

Plain description, key identifiers and synonyms

2-Phenylhexanenitrile is a chemical substance with the molecular formula C12H15N and a molar mass of 173.26 g/mol. Its CAS registry number is 3508-98-3.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-phenylhexanenitrile
CAS number
3508-98-3 CAS number cross-checked
EC number
423-460-8
Molecular formula
C12H15N
InChIKey
OTERUZJEJFMEEB-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
SMILES (canonical and isomeric)
CCCCC(C#N)C1=CC=CC=C1

Synonyms

  • alpha-Butylbenzeneacetonitrile
  • Benzeneacetonitrile, alpha-butyl-
  • 2-phenyl-hexanenitrile
  • clover nitrile
  • 2-phenylhexane nitrile
  • n-butylphenylacetonitrile
  • alpha-butyl phenylacetonitrile

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
173.26 g/molcalc.
Exact mass
173.1204 Dacalc.
LogP (octanol/water)
3.48calc.
Topological polar surface area
23.79 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
4calc.
Heavy atoms
13calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.42calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccccc1

c1ccccc1

1 ring, 6 atoms, the Benzene ring system.

485,677 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant
GHS09: Hazardous to the environment
Hazardous to the environment

Hazard statements

  • H302Harmful if swallowed.
  • H411Toxic to aquatic life with long lasting effects.
Precautionary statements (7)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P273Avoid release to the environment.
  • P301 + P317If swallowed: Get medical help.
  • P330Rinse mouth.
  • P391Collect spillage.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

2-Phenylhexanenitrile suppliers

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2-Phenylhexanenitrile price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Functional uses

  • Fragrance

Regulatory status

Inventories, regulations and trade controls that list this substance

Europe

  • EU harmonised classification (CLP Annex VI)
    Index no: 608-039-00-0

United States

  • TSCA inventory (USA)
    Status: Active in US commerce, Regulatory flags: Added by a premanufacture notice

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code 2-Phenylhexanenitrile is traded under.

HS 2926.90Indicative HS code

Nitrile-function compounds, other

World exports in 2024
$2.15B
−13.5% vs 2023, imports $2.17B
2019 to 2024
Top exporters
  1. China35.6%
  2. France * partner reported12.7%
  3. India * partner reported11.2%
Top importers
  1. United States13.6%
  2. China12.4%
  3. Brazil11.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for 2-Phenylhexanenitrile is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 2-Phenylhexanenitrile, based on the data on this page

What is 2-Phenylhexanenitrile?

2-Phenylhexanenitrile is a chemical substance with the molecular formula C12H15N and a molar mass of 173.26 g/mol. Its CAS registry number is 3508-98-3.

What is the CAS number of 2-Phenylhexanenitrile?

The CAS registry number of 2-Phenylhexanenitrile is 3508-98-3.

What is the molecular formula and weight of 2-Phenylhexanenitrile?

The molecular formula of 2-Phenylhexanenitrile is C12H15N and its molar mass is 173.26 g/mol.

What is 2-Phenylhexanenitrile used for?

Known uses and roles of 2-Phenylhexanenitrile include building blocks in research and laboratory, screening compounds in research and laboratory and fragrance.

Is 2-Phenylhexanenitrile hazardous?

2-Phenylhexanenitrile carries the GHS signal word "Warning". Main hazards: harmful if swallowed, toxic to aquatic life with long lasting effects. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of 2-Phenylhexanenitrile?

2-Phenylhexanenitrile is usually classified under HS code 292690 (Nitrile-function compounds, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy 2-Phenylhexanenitrile?

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What is the price of 2-Phenylhexanenitrile?

Suppliers quote 2-Phenylhexanenitrile on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle 2-Phenylhexanenitrile

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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