tert-butyl prop-2-enoate

• ChemBase ID: 90727
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O(C(C)(C)C)C(=O)C=C
• Canonical SMILES: C=CC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3
• InChIKey: ISXSCDLOGDJUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl prop-2-enoate
• IUPAC Traditional name: tert-butyl prop-2-enoate
• Synonyms: tert-Butyl prop-2-enoate; tert-Butyl acrylate; tert-Butyl acrylate; Acrylic acid tert-butyl ester; 丙烯酸叔丁酯

Database IDs

• CAS Number: 1663-39-4
• EC Number: 216-768-7
• MDL Number: MFCD00008809
• Beilstein Number: 1742329
• PubChem SID: 24845194; 24887553; 162077467; 24859647
• PubChem CID: 15458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9661343
• LogD (pH = 7.4): 1.9661343
• Log P: 1.9661343
• Molar Refractivity: 35.8661 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca -69°C; ca -69°C
• Boiling Point: 121°C; 61-63 °C/60 mmHg(lit.); 61-63°C/60mm
• Flash Point: 11°C(52°F); 17 °C; 17°C; 62.6 °F
• Density: 0.875; 0.875 g/mL at 25 °C(lit.); 0.883; 0.883 g/mL at 20 °C
• Refractive Index: 1.4100; 1.4110; n20/D 1.410; n20/D 1.410(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1993; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-37/38-43-51/53
• Safety Statements: 16-25-37-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H315-H317-H332-H335-H411; H225-H302-H312-H332-H315-H317-H335-H411
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P405-P501A; P210-P261-P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99.5% (GC); 98%; 99%, stab. with 15ppm 4-methoxyphenol
• Grade: analytical standard; purum
• Contains: ~0.01% hydroquinone monomethyl ether as stabilizer; 10-20 ppm monomethyl ether hydroquinone as inhibitor
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH2=CHCOOC(CH3)3

DETAILS

Apollo Scientific Ltd - OR61301

Stabilised with 15ppm 4-methoxyphenol

Sigma Aldrich - 327182

Application
tert-Butyl acrylate is a monomer used to produce poly(tert-butyl acrylate) (PtBA) polymers and copolymers, and poly(acrylic acid) polyelectrolyte brushes.
Packaging
1 L in glass bottle
5, 100 mL in glass bottle