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Allyl octanoate

CAS 4230-97-1C11H20O2MW 184.15 g/mol

Allyl octanoate (CAS 4230-97-1) — formula C11H20O2, molecular weight 184.15 g/mol.

Specifications

CAS Number4230-97-1
Molecular FormulaC11H20O2
Molecular Weight184.15 g/mol
Boiling Point87.00 to 88.00 °C. @ 5.50 mm Hg
LogP3.8
ApplicationsFragrance Ingredients

Where it is used

Documented applications: Fragrance Ingredients.

Purchase Profile

What this product is

Allyl octanoate is a chemical compound with CAS registry number 4230-97-1 and molecular formula C11H20O2 (molecular weight 184.15 g/mol).

Identification

CAS number: 4230-97-1

Its molecular formula C11H20O2 comprises 11 C, 20 H, 2 O atoms.

Also known as: Allyl octanoate · allyl caprylate

Frequently Asked Questions

What is the CAS number of Allyl octanoate?

The CAS registry number of Allyl octanoate is 4230-97-1.

What is the molecular formula and molecular weight of Allyl octanoate?

Molecular formula C11H20O2, molecular weight 184.15 g/mol.

What other names is Allyl octanoate known by?

It is also registered under: Allyl octanoate, allyl caprylate.

What are the documented applications of Allyl octanoate?

Recorded applications: Fragrance Ingredients.

PubChem Public Data

Public-database records for Allyl octanoate (CAS 4230-97-1), reproduced here for independent cross-checking.

Safety classification and hazard statements

Reported hazard statementsH302 (99.7%), H311 (86%), H315 (13.4%), H319 (13.4%), H335 (13.4%), H301

H302 (99.7%): Harmful if swallowed [Warning Acute toxicity, oral]

H311 (86%): Toxic in contact with skin [Danger Acute toxicity, dermal]

Regulatory listings

Regulatory & Food ContactEU Flavoring substances
FDA Substance added to food: FLAVORING AGENT OR ADJUVANT
Flavoring Agents
FLAVOURING_AGENT: Flavouring Agent
Fruit
No safety concern at current levels of intake when used as a flavouring agent

Physical description and handling notes

  • Colourless to pale yellow oily liquid with a fruity odour and winey undertone
  • Insoluble in glycerol & water, slightly soluble in propylene glycol, and soluble in ethanol and fixed oils
  • (in ethanol)

Reported physical properties

沸点87.00 to 88.00 °C. @ 5.50 mm Hg
沸点222 °C
密度0.872-0.880
折射率1.432-1.434

How this substance is indexed

CAS Registry Number4230-97-1
PubChem CID20219
分子式C11H20O2
分子量184.15 g/mol
IUPAC 名称prop-2-enyl octanoate
InChIKeyPZGMUSDNQDCNAG-UHFFFAOYSA-N
UNII（FDA）17ZH17CKME
ChEBI 编号CHEBI:172058
FEMA 编号2037
JECFA 编号5

Documented uses

  • Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
  • Flavoring Agents -> JECFA Flavorings Index
  • Octanoic acid, 2-propen-1-yl ester: ACTIVE

Names this substance appears under

Allyl octanoate; 4230-97-1; Allyl caprylate; 2-Propenyl octanoate; prop-2-enyl octanoate; Octanoic acid, 2-propenyl ester; Allyl octylate; 2-Propenyl octylate; OCTANOIC ACID, ALLYL ESTER; prop-2-en-1-yl octanoate; Allyl n-octanoate; FEMA No. 2037; EINECS 224-184-9; Octanoic acid, 2-propen-1-yl ester; UNII-17ZH17CKME; 17ZH17CKME

Computed molecular descriptors

分子量184.27
XLogP33.8
氢键供体数0
氢键受体数2
可旋转键数9
精确质量184.146329876
单同位素质量184.146329876
拓扑极性表面积26.3
重原子数13
形式电荷0

Database abstract

Allyl octanoate is identified by CAS 4230-97-1, molecular formula C11H20O2 and molecular weight 184.15 g/mol. UNII 17ZH17CKME; ChEBI 172058; InChIKey PZGMUSDNQDCNAG-UHFFFAOYSA-N. 沸点: 87.00 to 88.00 °C. @ 5.50 mm Hg; 沸点: 222 °C; 密度: 0.872-0.880.

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

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