Hexanoic anhydride (HCID 74918)

Überblick

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

Namen und Bezeichner

Bevorzugter Name: Hexanoic anhydride
IUPAC: hexanoyl hexanoate
Lokaler Name: Hexansureanhydrid
Englischer Name: HEXANOIC ANHYDRIDE
Summenformel: C12H22O3
Molmasse: 214.3

Namen und Synonyme

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

Weitere Namen anzeigen

hexanoylhexanoateN-HEXOIC ANHYDRIDEn-CapriocanhydrideN-CAPROIC ANHYDRIDEN-CAPRONIC ANHYDRIDE

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 10
Schwere Atome: 15
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Other Classes -> Acid Anhydrides, Other

Industrial compound

SpringerMaterials PropertiesOptical coefficient

Physical DescriptionClear slightly yellow liquid; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -40 °C · -40 °C
Siedepunkt: 246 · 246-248 °C (lit.)
Dichte: 0.928 g/mL · 0.928 g/mL at 20 °C (lit.)
Dampfdruck: 2.9 Pa · 2.9Pa at 25℃
Brechungsindex: 20 · n20/D 1.428(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 1 g/10 · ethanol: soluble1g/10 mL, clear, colorless
Aggregatzustand: Liquid
Farbe: Clear colorless to light yellow
Explosionsgrenze: 0.7 % · 0.7%(V)
Wasserlöslichkeit: Hydrolyzes in water.
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 Datenbank: 2051 · 2051-49-2(CAS DataBase Reference)
EPA chemische Informationen: Hexanoic acid, anhydride (2051-49-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159000
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

VerwendenHexanoic 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

Darstellung · 1 Eintrag

synthetischeTo 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).