CAS 3012-69-9 9,10-12,13-Diepoxyoctadecanoate (HCID 18172)

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Basic information

CAS: 3012-69-9
Standard SMILES: CCCCCC1OC1CC1OC1CCCCCCCC(=O)O
InChIKey: LAIUZQCFIABNDP-UHFFFAOYSA-N
Molecular formula: C18H32O4
Average molar mass: 312.4 g/mol
Monoisotopic mass: 312.2300595

Overview

9,10-12,13-Diepoxyoctadecanoate is a medium-chain fatty acid.

Names & identifiers

Preferred name: 9,10-12,13-Diepoxyoctadecanoate
IUPAC: 8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoic acid
English name: methyl 9,10-12,3-diepoxystearate
Molecular formula: C18H32O4
Molecular weight: 312.44

Names & synonyms

9,10-12,13-Diepoxyoctadecanoate9,10-12,13-Diepoxyoctadecanoic acid8-(3-((3-Pentyloxiran-2-yl)methyl)oxiran-2-yl)octanoic acid8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoic acid8-{3-[(3-PENTYLOXIRAN-2-YL)METHYL]OXIRAN-2-YL}OCTANOIC ACIDRefChem:10748063012-69-9Diepoxylinoleic acidLinoleic acid dioxide9,10:12,13-Diepoxyoctadecanoic acid9-10,12-13-Diepoxyoctadecanoic AcidMFCD01711214

Show more names

9,10:12,13-DIEPOXYSTEARICACIDmethyl 9,10-12,3-diepoxystearate3-[(3-Pentyloxiran-2-yl)methyl]-2-oxiraneoctanoic acid2-Oxiraneoctanoic acid, 3-[(3-pentyl-2-oxiranyl)methyl]-Methyl 2-(3-hexyl-4,12-dioxabicyclo[9.1.0]Dodecan-5-yl)acetate

Oxiraneoctanoic acid, 3-((3-pentyloxiranyl)methyl)-Oxiraneoctanoic acid, 3-[(3-pentyloxiranyl)methyl]-NSC 35819,10:12,13-Diepoxystearic acidDTXSID20952532OCTADECANOIC ACID, 9,10:12,13-DIEPOXY-9,13-Diepoxystearic acid9,13-Diepoxyoctadecanoic acid

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 62.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 14
Heavy atoms: 22
Formal charge: 0
Complexity: 331

Experimental & physicochemical properties

Collision Cross Section179.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]

Physicochemical properties

Melting point: 77.8 · 77.8-78.2 °C
Boiling point: 372.36 °C · 372.36°C (rough estimate)
Density: 0.9998 · 0.9998 (rough estimate)
refractive index: 1.4397 · 1.4397 (estimate)
pka: 4.78 · 4.78±0.10(Predicted)

Chemistry & industry

Applications

Uses9,10-12,13-Diepoxyoctadecanoic Acid is a fatty acid with epoxy groups that exists naturally in Sunflower Oil.

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Compound notes

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9,10-12,13-Diepoxyoctadecanoate