isobutyl butyrate (CAS 539-90-2) — formula C8H16O2, molecular weight 144.12 g/mol; category organic chemicals.
| CAS Number | 539-90-2 |
|---|---|
| Molecular Formula | C8H16O2 |
| Molecular Weight | 144.12 g/mol |
| Boiling Point | 156.90 °C. @ 760.00 mm Hg |
| LogP | 2.760 |
| Category | Organic Chemicals |
isobutyl butyrate is a carbon-based organic compound with CAS registry number 539-90-2 and molecular formula C8H16O2 (molecular weight 144.12 g/mol), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 539-90-2
Its molecular formula C8H16O2 comprises 8 C, 16 H, 2 O atoms.
Also known as: isobutyl butyrate · 丁酸异丁酯
Category: organic chemicals
The CAS registry number of isobutyl butyrate is 539-90-2.
Molecular formula C8H16O2, molecular weight 144.12 g/mol.
It is also registered under: isobutyl butyrate, 丁酸异丁酯.
Category: Organic Chemicals.
Independent reference data for isobutyl butyrate (CAS 539-90-2), compiled from public chemistry databases.
| CAS Registry Number | 539-90-2 |
|---|---|
| PubChem CID | 10885 |
| Molecular formula | C8H16O2 |
| Molecular weight | 144.12 g/mol |
| IUPAC name | 2-methylpropyl butanoate |
| InChIKey | RGFNRWTWDWVHDD-UHFFFAOYSA-N |
| UNII (FDA) | 827NDQ0P0W |
| ChEBI ID | CHEBI:87683 |
| FEMA number | 2187 |
| JECFA number | 158 |
| Molecular Weight | 144.21 |
|---|---|
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 144.115029749 |
| Monoisotopic Mass | 144.115029749 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 10 |
| Boiling Point | 156.90 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 157-158 °C |
| Density | 0.858-0.863 |
| LogP | 2.760 |
| Refractive Index | 1.402-1.405 |
Isobutyl butyrate; 539-90-2; 2-Methylpropyl butanoate; Isobutyl n-butyrate; Butanoic acid, 2-methylpropyl ester; Isobutyl butyrate (natural); EINECS 208-729-8; UNII-827NDQ0P0W; BRN 1747322; 827NDQ0P0W; iso-Butyl n-butyrate; AI3-11267; NSC-406938; ISOBUTYL BUTYRATE [FCC]; DTXSID8047557; CHEBI:87683
| Regulatory & Food Contact | EU 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 |
|---|
| Reported hazard statements | H226 (100%) |
|---|
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
isobutyl butyrate is identified by CAS 539-90-2, molecular formula C8H16O2 and molecular weight 144.12 g/mol. UNII 827NDQ0P0W; ChEBI 87683; InChIKey RGFNRWTWDWVHDD-UHFFFAOYSA-N. Boiling Point: 156.90 °C. @ 760.00 mm Hg; Boiling Point: 157-158 °C; Density: 0.858-0.863.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 丁酸异丁酯