Hexanenitrile (HCID 12352)

概要

Hexanenitrile is a nitrile.

名称と識別子

優先名称: Hexanenitrile
IUPAC: hexanenitrile
現地名: ヘキサンニトリル
英語名: HEXANENITRILE
分子式: C6H11N
分子量: 97.16

名称と別名

HEXANENITRILECapronitrile628-73-9Hexanonitrilen-CapronitrilePentyl cyanide1-CyanopentaneTricapronileS1XKP5498PNSC-1076DTXSID0060858RefChem:1086592

名称をさらに表示

ヘキサンニトリルn-カプロニトリルHasnitrileCapronitrilAmyl cyanidePENTYLCYANIDE

DTXCID0043551211-052-0n-Amyl cyaniden-hexanenitrileHexane nitrilen-Pentyl cyanideNSC 1076MFCD00001979

データベース識別子

CAS: 628-73-9、68002-67-5
PubChem CID: 12352
DTXSID: DTXSID0060858
ChEBI: CHEBI:229321
UNII: S1XKP5498P
EC Number: 211-052-0
Nikkaji: J6.881K

物性

構造計算による物性

XLogP: 1.7
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 67.5

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Hexanenitrile) -> IFRA transparency List

Boiling Point163.6 °C @760 [mm Hg]

Vapor Pressure2.85 [mmHg]

Physical Description · 2 件

Partially miscible with water (2.48 g/L at 25 deg C); [ChemIDplus] Liquid; [MSDSonline]

Liquid

物理化学的性質

融点: 80 °C · −80 °C(lit.)
沸点: 161 · 161-164 °C(lit.)
比重(密度): 0.809 g/mL · 0.809 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.406(lit.)
闪点: 110 °F · 110 °F
外見: clear liquid
色: Colorless to Light yellow
Henry's Law Constant: 1.2 · 1.2×10-1 mol/(m3Pa) at 25℃, Plyasunov et al. (2006)
Dielectric constant: 17.3 · 17.3(25℃)
InChI: 1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
InChIKey: AILKHAQXUAOOFU-UHFFFAOYSA-N
SMILES: CCCCCC#N
LogP: 1.66 · 1.660
CAS データベース: 628 · 628-73-9(CAS DataBase Reference)
EPAの化学物質情報: Hexanenitrile (628-73-9)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryAn irritant; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.76 [mg/m3]

8.4 [mg/m3]

50 [mg/m3]

毒性情報

Adverse EffectsOther Poison - Chemical Asphyxiant

安全データ

wgk: 3
tsca: TSCA listed
rtecs: MO3900000
ridadr: UN 1993 3/PG 3
hs_code: 2926.90.5050
risk_code: 10-22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 36/37
hazard_class: 3.2
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

Use ClassificationFragrance Ingredients

General Manufacturing InformationHexanenitrile: ACTIVE

調製方法

純化方法Wash the nitrile twice with half-volumes of conc HCl, then with saturated aqueous NaHCO3, dry over MgSO4, filter and distil it. [Beilstein 2 H 324, 2 I 141, 2 II 286, 2 III 733, 2 IV 930.]