3-methylbut-2-en-1-yl acetate

• ChemBase ID: 137414
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(=CCOC(=O)C)C
• Canonical SMILES: CC(=O)OCC=C(C)C
• InChI: InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
• InChIKey: XXIKYCPRDXIMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-2-en-1-yl acetate
• IUPAC Traditional name: 3-methylbut-2-en-1-yl acetate
• Synonyms: 3-methyl-2-butenyl acetate; 3,3-dimethyl allyl acetate; 3-methyl-2-buten-1-ol acetate; 3-methyl-2-buten-1-yl acetate; Isopent-2-enyl acetate; Prenyl acetate; Acetic acid 3-methyl-2-butenyl ester; Prenyl acetate; 3,3-Dimethylallyl acetate; 3-Methylbut-2-en-1-yl acetate; 3,3-二甲基烯丙基乙酸酯; 3-甲基-2-丁烯-1-醇乙酸酯; 乙酸-3-甲基-2-丁烯酯; 乙酸异戊-2-烯酯; 乙酸异戊二烯酯; 3,3-烯丙基乙酸二甲酯

Database IDs

• CAS Number: 1191-16-8
• EC Number: 214-730-4
• MDL Number: MFCD00036569
• PubChem SID: 24901986; 162231677
• PubChem CID: 14489
• FEMA ID: 4202
• Flavis Number: 9.692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2837944
• LogD (pH = 7.4): 1.2837944
• Log P: 1.2837944
• Molar Refractivity: 36.531 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

• Solubility: alcohol: soluble; H2O: insoluble
• Boiling Point: 140°C; 151-152 °C/752 mmHg(lit.)
• Flash Point: 120.2 °F; 40°C(104°F); 49 °C
• Density: 0.915; 0.917 g/mL at 25 °C(lit.)
• Refractive Index: 1.43; n20/D 1.43(lit.)
• Organoleptic: apple; lavender; green; banana; green

Safety Information

• RTECS: EM9473700
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H303
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98%, stab. with 0.1% alpha tocopherol
• Grade: Halal; Kosher; NI
• Linear Formula: CH3CO2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - W420201

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