Hexanoic anhydride (HCID 74918)

概要

hexanoic anhydride has been reported in Nicotiana tabacum with data available.

名称と識別子

優先名称: Hexanoic anhydride
IUPAC: hexanoyl hexanoate
現地名: n-ヘキサン酸無水物
英語名: HEXANOIC ANHYDRIDE
分子式: C12H22O3
分子量: 214.3

名称と別名

Hexanoic anhydride2051-49-2hexanoyl hexanoateCaproic anhydrideHexanoic acid, anhydrideHexanoic acid, 1,1'-anhydriden-Hexanoic anhydrideCaproic acid anhydrideCapronic acid anhydrideCapronic anhydrideHexanoyl anhydriden-Hexanoic acid anhydride

名称をさらに表示

n-ヘキサン酸無水物ヘキサン酸無水物二ヘキサン酸無水物ビスヘキサン酸無水物ビスカプロン酸無水物ビス(ヘキサン酸)無水物カプロン酸無水物無水カプロン酸ジヘキサン酸無水物ヘキサノイックアンハイドライド無水N-カプロン酸無水N-ヘキサン酸無水N‐ヘキサン酸無水ヘキサン酸無水ヘキサン酸, 98%hexanoylhexanoateN-HEXOIC ANHYDRIDEn-CapriocanhydrideN-CAPROIC ANHYDRIDEN-CAPRONIC ANHYDRIDE

GG70Y8LTBYEINECS 218-121-4AI3-06132DTXSID20870929EC 218-121-4RefChem:787419Hexanoic acid, 1,1'anhydrideDTXCID30818610

データベース識別子

CAS: 2051-49-2
PubChem CID: 74918
DTXSID: DTXSID20870929
UNII: GG70Y8LTBY
EC Number: 218-121-4
Nikkaji: J95.911A

物性

構造計算による物性

XLogP: 3.7
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 10
重原子数: 15
形式電荷: 0
複雑度: 167

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Acid Anhydrides, Other

Industrial compound

SpringerMaterials PropertiesOptical coefficient

Physical DescriptionClear slightly yellow liquid; [Acros Organics MSDS]

物理化学的性質

融点: -40 °C · -40 °C
沸点: 246 · 246-248 °C (lit.)
比重(密度): 0.928 g/mL · 0.928 g/mL at 20 °C (lit.)
蒸気圧: 2.9 Pa · 2.9Pa at 25℃
屈折率: 20 · n20/D 1.428(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 1 g/10mL · エタノール：可溶1g/10mL 無色透明
外見: 液体
色: 無色透明～薄黄色
爆発限界(explosive limit): 0.7 % · 0.7%(V)
水溶解度: 水中で加水分解します。
BRN: 1776561 · 1776561
InChI: 1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3
InChIKey: PKHMTIRCAFTBDS-UHFFFAOYSA-N
SMILES: CCCCCC(=O)OC(=O)CCCCC
LogP: 4.45 at · 4.45 at 25℃
CAS データベース: 2051 · 2051-49-2(CAS DataBase Reference)
EPAの化学物質情報: Hexanoic acid, anhydride (2051-49-2)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (96.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 61 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Hexanoic acid, anhydride

Status: Active Update: 02-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23159

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

Other Safety InformationIMAP assessments - Hexanoic acid, anhydride: Environment tier I assessment

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS] See Butyric anhydride.

Hazard Classes and CategoriesSkin Corr. 1B (96.7%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159000
risk_code: 34
化審法: (2)-628
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationHexanoic acid, 1,1'-anhydride: ACTIVE

応用分野

使用Hexanoic anhydride has been used in:green synthesis of esters of acyclovir (acyclovir prodrugs)preparation of hexanoyl-modified chitosan nanoparticles and chitosan-based polymeric surfactants via N-acylation of chitosans

調製方法 · 1 件

製造方法To an ice-cooled flask containing 116 gm (1.0 mole) of n-caproic acid is added 21.0-23.10 gm (0.5-0.55 mole) of ketene at a rate of 0.45 mole/hr. The reaction mixture is fractionally distilled at atmospheric pressure to afford a forecut of acetone, acetic acid, and acetic anhydride. The oil bath is raised to 220°C over a 1-hr period, kept there for 3 hr to ensure complete removal of acetic acid, and then cooled. The distillation is continued under reduced pressure to afford 86-95 gm (80-87%), b.p. 109- 112°C (3 mm Hg) and b.p. 118-121°C (6 mm Hg).