Valeronitrile

HCID 8061CAS 110-59-8

Basic information

Standard SMILES
CCCCC#N
InChIKey
RFFFKMOABOFIDF-UHFFFAOYSA-N
Molecular formula
C5H9N
Average molar mass
83.13 g/mol
Monoisotopic mass
83.07349929

Names & identifiers

Preferred name
Valeronitrile
IUPAC
pentanenitrile
English name
Valeronitrile
Molecular formula
C5H9N
Molecular weight
83.13

Names & synonyms

VALERONITRILEPentanenitrile110-59-8Butyl cyanide1-Cyanobutane1-Butyl cyaniden-BUTYL CYANIDEPentanonitrilen-PentanenitrileEINECS 203-781-8CCRIS 6114DTXSID3026275
Show more names
PENTANITRILEValeronitrilN-VALERONITRILEPENTANE NITRILENITRILE C5zhnegwujinButylcyanid1-Cyanbutan
BRN 1736706AI3-30052Butane, 1-cyano-X44H3R47D4VALERONITRILE [MI]DTXCID106275EC 203-781-84-02-00-00875 (Beilstein Handbook Reference)

Database identifiers

CAS
110-59-8
PubChem CID
8061
DTXSID
DTXSID3026275
ChEMBL
CHEMBL1503158
ChEBI
CHEBI:192304
UNII
X44H3R47D4
EC Number
203-781-8
Nikkaji
J5.095D

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
23.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
6

Experimental & physicochemical properties

LogP1.12
Density · 2 items

0.8008 at 68 °F (NTP, 1992) - Less dense than water; will float

0.8008 @ 20°C

Solubility1 to 5 mg/mL at 72.5 °F (NTP, 1992)
Flash Point105 °F (NTP, 1992)
Boiling Point · 3 items

282 to 286 °F at 760 mmHg (NTP, 1992)

141.00 to 142.00 °C. @ 760.00 mm Hg

141.3 °C @760 [mm Hg]

Melting Point · 3 items

-141 °F (NTP, 1992)

-96.2 °C

-96.2 °C

Physicochemical properties

Melting point
96 °C · −96 °C(lit.)
Boiling point
139 · 139-141 °C(lit.)
Density
0.795 g/mL · 0.795 g/mL at 25 °C(lit.)
vapor pressure
7 hPa · 7.0 hPa (20 °C)
refractive index
20 · n20/D 1.397(lit.)
Flash point
105 °F · 105 °F

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (98.4%): Flammable liquid and vapor [Warning Flammable liquids];H301 (73.4%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (26.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P301+P317, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 64 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Chemical: Pentanenitrile

Status: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5544

Pentanonitrile: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid Poison
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health Hazards · 1 item

SYMPTOMS: Exposure to this compound may cause irritation.;ACUTE/CHRONIC HAZARDS: This compound may be harmful by inhalation, ingestion or skin absorption. When heated to decomposition this compound may produce carbon monoxide, carbon dioxide and NOx. (NTP, 1992)

Hazards SummaryAn irritant; [MSDSonline] May be harmful after ingestion, inhalation, or skin absorption; [CAMEO] See NITRILES.
Reactive GroupNitriles

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemi cal, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Isolation and Evacuation · 1 item

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Protective Action Criteria (PAC) · 3 items

1.0 [mg/m3]

11 [mg/m3]

66 [mg/m3]

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Toxicology

Adverse EffectsOther Poison - Chemical Asphyxiant

Regulatory information

Regulatory Information · 3 items

Chemical: Pentanenitrile

Status: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5544

Pentanonitrile: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
YV8195000
ridadr
UN 1992 3/PG 3
hs_code
29332100

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm;Extracellular

Uses & manufacturing

UsesUsed as a solvent; [Merck Index]
General Manufacturing InformationPentanenitrile: ACTIVE
Applications · 4 items

UsesValeronitrile is used as building block in organic synthesis. Product Data Sheet

UsesValeronitrile is used in the preparation of valeric acid. It is also used to enhance the nitrilase activity in many strains.

UsesSolvent.

General DescriptionClear colorless to yellow liquid.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Additional notes

DefinitionChEBI: Pentanenitrile is a nitrile.

Related reactions

22 records

Linked notes

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