hexyl acetate

• ChemBase ID: 108997
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCCCOC(=O)C
• Canonical SMILES: CCCCCCOC(=O)C
• InChI: InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
• InChIKey: AOGQPLXWSUTHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl acetate
• IUPAC Traditional name: hexyl acetate
• Synonyms: n-HEXYL ACETATE; Acetic acid n-hexyl ester; n-Hexyl acetate; n-Hexyl acetate; Capryl acetate; 1-Hexyl acetate; Hexyl acetate; Hexyl acetate; Acetic acid, hexyl esters mixture; 正己基乙酸酯; 正己基乙酸酯; 乙酸己酯; 乙酸，己酯混合物

Database IDs

• CAS Number: 88230-35-7; 142-92-7
• EC Number: 205-572-7; 421-230-1
• MDL Number: MFCD00009524
• Beilstein Number: 1747138
• PubChem SID: 24869364; 24846804; 24869835; 24893086; 162094724; 24901156; 24901157; 24855453
• PubChem CID: 8908
• Chemspider ID: 8568
• FEMA ID: 2565
• Unique Ingredient Identifier: 7U7KU3MWT0
• Wikipedia Title: Hexyl_acetate
• Council of Europe Number: 196c; 196
• Flavis Number: 9.006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1355846
• LogD (pH = 7.4): 2.1355846
• Log P: 2.1355846
• Molar Refractivity: 40.4884 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.4 g/L (20 °C) in water
• Apperance: Colorless liquid
• Melting Point: -80 °C(lit.); -80°C; -80°C
• Boiling Point: 164-176 °C(lit.); 167-169°C; 168°C; 168-170 °C(lit.); 171.5°C
• Flash Point: 105.8 °F; 134.6 °F; 41 °C; 43°C(109°F); 57 °C
• Density: 0.86 g/ml; 0.8673 g/cm^3; 0.87 g/mL at 25 °C(lit.); 0.873
• Refractive Index: 1.4090; n20/D 1.409; n20/D 1.409(lit.); n20/D 1.41(lit.)
• Organoleptic: apple; cherry; floral; pear; sweet

Safety Information

• RTECS: AI0875000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3272; UN3271
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 51/53
• Safety Statements: 16; 61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H411
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.5% (GC); ≥99.7% (GC); 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CO2C6H13; CH3COO(CH2)5CH3

DETAILS

MP Biomedicals - 05209473

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108154

Packaging
1 L in glass bottle
25, 500 mL in glass bottle

Sigma Aldrich - W256501

Packaging
1 kg in poly bottle
5, 10 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W256528

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 461245

Application
Coalescing solvent
Physical form
Contains various branched and linear isomers of hexyl esters