홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

발레로니트릴

Valeronitrile

HCID 8061
새 노트새 반응견적 요청하기
인쇄 미리보기

데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다

기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
110-59-8
표준 SMILES
CCCCC#N
InChIKey
RFFFKMOABOFIDF-UHFFFAOYSA-N
분자식
C5H9N
평균 분자량
83.13 g/mol
단동위원소 질량
83.07349929

개요

Valeronitrile is a clear colorless to yellow liquid. (NTP, 1992)

이름 및 식별자

우선 이름
Valeronitrile
IUPAC
pentanenitrile
현지명
발레로니트릴
영어명
Valeronitrile
분자식
C5H9N
분자량
83.13

이름 및 동의어

VALERONITRILEPentanenitrile110-59-8Butyl cyanide1-Cyanobutane1-Butyl cyaniden-BUTYL CYANIDEPentanonitrilen-PentanenitrileButane, 1-cyano-EINECS 203-781-8CCRIS 6114
이름 더 보기
발레로니트릴PENTANITRILEValeronitrilN-VALERONITRILEPENTANE NITRILENITRILE C5zhnegwujinButylcyanid1-Cyanbutan
DTXSID3026275BRN 1736706AI3-30052X44H3R47D4VALERONITRILE [MI]4-02-00-00875 (Beilstein Handbook Reference)DTXCID106275EC 203-781-8

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
1.1
극성 표면적
23.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
6
형식 전하
0
복잡도
57.6

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesSchoenflies notation
LogP · 2건

1.12

1.12

Density · 2건

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 · 3건

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 · 3건

-141 °F (NTP, 1992)

-96.2 °C

-96.2 °C

Vapor Pressure · 2건

5 mmHg at 64.6 °F ; 10 mmHg at 86 °F; 20 mmHg at 109.9 °F (NTP, 1992)

7.3 [mmHg]

Physical Description · 3건

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H226 (98.4%): Flammable liquid and vapor [Warning Flammable liquids]

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.

유해성 정보

Regulatory Information · 3건

Chemical: Pentanenitrile

REACH registered substance: Valeronitrile (EC: 203-781-8)

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 HazardsSYMPTOMS: Exposure to this compound may cause irritation.
Hazards SummaryAn irritant; [MSDSonline] May be harmful after ingestion, inhalation, or skin absorption; [CAMEO] See NITRILES.
Reactive GroupNitriles
Reactivity AlertsHighly Flammable
Reactivity Profile · 1건

Nitriles, such as VALERONITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids. This compound is incompatible with strong acids, strong bases, strong oxidizing agents and strong reducing agents. (NTP, 1992).

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a solvent; [Merck Index]
General Manufacturing InformationPentanenitrile: ACTIVE

응용 분야

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

일반 설명Clear colorless to yellow liquid.

제조 방법

생산 방법Valeronitrile can be synthesized by dehydration of valeronamide. The nitrile is also found in nature and is a constituent of coal gasification and oil shale processing waste water, sewage wastewater and tobacco smoke.

상·하류 제품 정보

상류 원료

펜탄산브롬화부틸VALERENIC ACIDIndustrial ethanol

하류 제품

다이-n-뷰틸아민디메바미드오르소노르말발레릭산트리메틸에스테러

관련 반응

22건
반응 기록 만들기
HRID 36173 반응식
HRID 36173반응물로uspto-grants-1995_05
HRID 128991 반응식
HRID 128991반응물로uspto-grants-1995_11
HRID 156709 반응식
HRID 156709반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 257838 반응식
HRID 257838반응물로uspto-grants-1993_11
HRID 373120 반응식
HRID 373120반응물로uspto-grants-1992_11
HRID 664009 반응식
HRID 664009반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 831189 반응식
HRID 831189반응물로Test data from https://doi.org/10.1039/C8SC04228D
HRID 865381 반응식
HRID 865381반응물로uspto-grants-1996_10
1 / 3 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기

Valeronitrile is a clear colorless to yellow liquid. (NTP, 1992)

Clear colorless to yellow liquid; Slightly soluble in water; [CAMEO]

Liquid

물리화학적 성질

녹는점
96 °C · −96 °C(lit.)
끓는 점
139 · 139-141 °C(lit.)
밀도
0.795 g/mL · 0.795 g/mL at 25 °C(lit.)
증기압
7 hPa · 7.0 hPa (20 °C)
굴절률
20 · n20/D 1.397(lit.)
인화점
105 °F · 105 °F
저장 조건
30 °C · Store below +30°C.
용해도
10 g/L · 10.0g/L
물리적 상태
액체
색상
무색의
수용성
22.5 · 22.5 ºC에서 0.1-0.5g/100mL
Merck
14 · 14,9905
BRN
1736706 · 1736706
Henry's Law Constant
1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant
17.4 · 17.4(21℃)
안정성
안정적인. 강산, 강염기, 강산화제, 강환원제와 혼합할 수 없습니다. 가연성.
InChI
1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
InChIKey
RFFFKMOABOFIDF-UHFFFAOYSA-N
SMILES
CCCCC#N
LogP
1.12 · 1.120
NIST
Pentanenitrile(110-59-8)
EPA
Valeronitrile (110-59-8)

화학적 성질

Clear liquid

Air and Water ReactionsSlightly soluble in water.
Hazard Classes and CategoriesFlam. Liq. 3 (98.4%)

안전 및 보호

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

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.

Nonfire Spill Response · 1건

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.

Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Protective Action Criteria (PAC) · 3건

1.0 [mg/m3]

11 [mg/m3]

66 [mg/m3]

Personal Protective Equipment (PPE) · 1건

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)

독성 정보

Adverse EffectsOther Poison - Chemical Asphyxiant

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
YV8195000
ridadr
UN 1992 3/PG 3
독성
LD50 orally in male mice: 2.297 mmol/kg (Tanii)
HS 번호
29332100
risk_code
10-25-2017/10/25
hazard_code
T
safety_code
36/37/39-45-16
포장분류
III
위험 등급
3
자연 발화 온도
520 °C
Hazard Classifications
Acute Tox. 4 OralFlam. Liq. 3
스토리지 클래스
3 - Flammable liquids
펜텐니트릴(2-)
4’-[(2-butyl-4-chloro-5-hydroxymethyl)-1H-imidazol-1-yl)methyl]-[1,1’-Biphenyl]-2-carbonitrile