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METHYL CAPRYLATE

CAS 111-11-5C9H18O2MW 158.13 g/mol

METHYL CAPRYLATE (CAS 111-11-5) — formula C9H18O2, molecular weight 158.13 g/mol; category organic chemicals.

Specifications

CAS Number111-11-5
Molecular FormulaC9H18O2
Molecular Weight158.13 g/mol
Melting Point-40 °C
Boiling Point192.9 °C @ 760 mm Hg
LogP3.6
CategoryOrganic Chemicals

Purchase Profile

What this product is

METHYL CAPRYLATE is a carbon-based organic compound with CAS registry number 111-11-5 and molecular formula C9H18O2 (molecular weight 158.13 g/mol), belonging to the organic chemicals segment of chemical raw materials.

Identification

CAS number: 111-11-5

Its molecular formula C9H18O2 comprises 9 C, 18 H, 2 O atoms.

Also known as: METHYL CAPRYLATE · METHYL OCTANOATE

Category: organic chemicals

Frequently Asked Questions

What is the CAS number of METHYL CAPRYLATE?

The CAS registry number of METHYL CAPRYLATE is 111-11-5.

What is the molecular formula and molecular weight of METHYL CAPRYLATE?

Molecular formula C9H18O2, molecular weight 158.13 g/mol.

What other names is METHYL CAPRYLATE known by?

It is also registered under: METHYL CAPRYLATE, METHYL OCTANOATE.

Which category does METHYL CAPRYLATE belong to?

Category: Organic Chemicals.

PubChem Public Data

Public-database records for METHYL CAPRYLATE (CAS 111-11-5), reproduced here for independent cross-checking.

Safety classification and hazard statements

GHS notification summary11.3% (206 / 1827)
Reported hazard statementsH317 (88%), H227

This chemical does not meet GHS hazard criteria for 11.3% (206 of 1827) of reports.

H317 (88%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Regulatory listings

Regulatory & Food ContactEU Flavoring substances
FDA Substance added to food: FLAVORING AGENT OR ADJUVANT
Flavoring Agents
FLAVOURING_AGENT: Flavouring Agent
Fruit, Orange, Wax, Wine
No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary11.3% (206 / 1827)

Physical description and handling notes

  • Methyl octanoate appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals.
  • Liquid
  • Colorless liquid with a strong fruity odor like oranges; [HSDB]
  • colourless to pale yellow, oily liquid with a winey, fruity, orange odour
  • COLORLESS, OILY LIQUID
  • POWERFUL, WINEY, FRUITY, AND ORANGE-LIKE ODOR

Reported physical properties

沸点192.9 °C @ 760 mm Hg
沸点194.00 to 195.00 °C. @ 760.00 mm Hg
沸点194-195 °C
熔点-40 °C
溶解度In water, 64.4 mg/l @ 20 °C
溶解度0.0644 mg/mL at 20 °C
密度0.8775 @ 20 °C/4 °C
密度0.875-0.890
折射率1.413-1.422
Formulations/PreparationsGrades: technical; 99.8%

How this substance is indexed

CAS Registry Number111-11-5
PubChem CID8091
分子式C9H18O2
分子量158.13 g/mol
IUPAC 名称methyl octanoate
InChIKeyJGHZJRVDZXSNKQ-UHFFFAOYSA-N
UNII（FDA）7MO740X6QL
ChEBI 编号CHEBI:87432
FEMA 编号2728
JECFA 编号173

Documented uses

  • Used as a flavoring ingredient and as an intermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, plasticizers, resins, lubricants, alkanolamides, fatty alcohols, and acids; [HSDB]
  • Intermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, plasticizers, resins, lubricants; flavoring
  • CHEM INT-EG, FOR ALKANOLAMIDES, FATTY ALCOHOLS & ACIDS
  • FLAVORING AGENT, EG, IN CANDY & BAKED GOODS
  • Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
  • Flavoring Agents -> JECFA Flavorings Index

Names this substance appears under

Methyl octanoate; 111-11-5; Methyl caprylate; Caprylic acid methyl ester; Methyl n-octanoate; Octanoic acid methyl ester; OCTANOIC ACID, METHYL ESTER; Uniphat A20; Methyl octylate; FEMA No. 2728; DTXSID2026864; formyl octanoate; 7MO740X6QL; DTXCID606864; CHEBI:87432; NSC-3710

Computed molecular descriptors

分子量158.24
XLogP33.6
氢键供体数0
氢键受体数2
可旋转键数7
精确质量158.130679813
单同位素质量158.130679813
拓扑极性表面积26.3
重原子数11
形式电荷0

Database abstract

METHYL CAPRYLATE is identified by CAS 111-11-5, molecular formula C9H18O2 and molecular weight 158.13 g/mol. UNII 7MO740X6QL; ChEBI 87432; InChIKey JGHZJRVDZXSNKQ-UHFFFAOYSA-N. 沸点: 192.9 °C @ 760 mm Hg; 沸点: 194.00 to 195.00 °C. @ 760.00 mm Hg; 沸点: 194-195 °C.

Source: PubChem / Wikidata; the batch COA governs where values differ.

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