4-Ethyl-4-formylhexanenitrile

HCID 76248CAS 2938-69-4

Substructure search Find similar structures

Basic information

Standard SMILES: CCC(C=O)(CC)CCC#N
InChIKey: AMUXIQHQXOKMTN-UHFFFAOYSA-N
Molecular formula: C9H15NO
Average molar mass: 153.22 g/mol
Monoisotopic mass: 153.1153641

Names & identifiers

Preferred name: 4-Ethyl-4-formylhexanenitrile
IUPAC: 4-ethyl-4-formylhexanenitrile
English name: 4-ETHYL-4-FORMYLHEXANENITRILE
Molecular formula: C9H15NO
Molecular weight: 153.22

Names & synonyms

4-Ethyl-4-formylhexanenitrile2938-69-4Hexanenitrile, 4-ethyl-4-formyl-EINECS 220-923-4AI3-05926DTXSID30183613NSC 69068RefChem:98876DTXCID70106104220-923-44-CYANO-2,2-DIETHYLBUTYRALDEHYDEMFCD00047654

Show more names

AKOS BBS-000028894-ETHYL-4-FORMYLHEXANENITRILE 95%4-Ethyl-4-formylhexanenitrile,95%4-Ethyl-4-forMylhexanenitrile, 95% 5GR

NSC69068NCIOpen2_0004044-cyano-2,2-diethylbutanal4-ethyl-4-formyl-hexanenitrileSCHEMBL1217906NSC-69068SBB040058AKOS000271182

Database identifiers

CAS: 2938-69-4
PubChem CID: 76248
DTXSID: DTXSID30183613
EC Number: 220-923-4
Nikkaji: J306.863C

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 94 · 94-99°C
Boiling point: 94 · 94-99 °C (1 mmHg)
Density: 0.948 · 0.948
refractive index: 1.4505 · 1.4505-1.4525
Flash point: 96 °C · 96 °C
storage temp.: Refrigerator (+4°C)
form: Liquid
color: Clear colorless to light yellow
CAS DataBase Reference: 2938 · 2938-69-4
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 43 · 43
Safety Statements: 24 · 24/25-36/37
RIDADR: 3276 · UN3276
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

ridadr: UN3276
hs_code: 29269095
risk_code: 43
Signal word: Danger
Symbol(GHS): GHS06
safety_code: 24/25-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H315-H319-H331-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a