Butanoic acid, 3-oxo-, 2-methylpropyl ester (CAS 7779-75-1) — formula C8H14O3, molecular weight 158.19; category organic chemicals.
| CAS Number | 7779-75-1 |
|---|---|
| Molecular Formula | C8H14O3 |
| Molecular Weight | 158.19 |
| Boiling Point | 196.00 °C. @ 760.00 mm Hg |
| LogP | 1.2 |
| Applications | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Butanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE |
| Category | Organic Chemicals |
Documented applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Butanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE.
Butanoic acid, 3-oxo-, 2-methylpropyl ester is a carbon-based organic compound with CAS registry number 7779-75-1 and molecular formula C8H14O3 (molecular weight 158.19), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 7779-75-1
Its molecular formula C8H14O3 comprises 8 C, 14 H, 3 O atoms.
Also known as: Butanoic acid, 3-oxo-, 2-methylpropyl ester · 丁酸，3-氧代-，2-甲基丙酯
Category: organic chemicals
The CAS registry number of Butanoic acid, 3-oxo-, 2-methylpropyl ester is 7779-75-1.
Molecular formula C8H14O3, molecular weight 158.19.
It is also registered under: Butanoic acid, 3-oxo-, 2-methylpropyl ester, 丁酸，3-氧代-，2-甲基丙酯.
Recorded applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Butanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE.
Category: Organic Chemicals.
Independent reference data for Butanoic acid, 3-oxo-, 2-methylpropyl ester (CAS 7779-75-1), compiled from public chemistry databases.
| CAS Registry Number | 7779-75-1 |
|---|---|
| PubChem CID | 522677 |
| Molecular formula | C8H14O3 |
| IUPAC name | 2-methylpropyl 3-oxobutanoate |
| UNII (FDA) | 5HI9DAL68Z |
| FEMA number | 2177 |
| JECFA number | 597 |
| Molecular Weight | 158.19 |
|---|---|
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 158.094294304 |
| Monoisotopic Mass | 158.094294304 |
| Topological Polar Surface Area | 43.4 |
| Heavy Atom Count | 11 |
| Boiling Point | 196.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 196 °C; 84.5 °C (11 mm Hg) |
| Density | 0.97 |
| Refractive Index | 1.422-1.432 |
Isobutyl acetoacetate; Isobutyl 3-oxobutanoate; 2-Methylpropyl 3-oxobutanoate; Butanoic acid, 3-oxo-, 2-methylpropyl ester; Acetoacetic acid, isobutyl ester; Isobutyl 3-ketobutyrate; Isobutyl 3-ketobutanoate; 2-Methyl-1-propyl acetoacetate; 5HI9DAL68Z; FEMA No. 2177; UNII-5HI9DAL68Z; AI3-36524; EINECS 231-937-5; DTXSID3064805; ZYXNLVMBIHVDRH-UHFFFAOYSA-; ISOBUTYL ACETOACETATE [FHFI]
| 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 |
|---|---|
| GHS notification summary | 85.7% (12 / 14) |
| GHS notification summary | 85.7% (12 / 14) |
|---|---|
| Reported hazard statements | H315 (14.3%), H319 (14.3%) |
This chemical does not meet GHS hazard criteria for 85.7% (12 of 14) of all reports.
H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]
Butanoic acid, 3-oxo-, 2-methylpropyl ester · CAS 7779-75-1 · C8H14O3. UNII 5HI9DAL68Z. Boiling Point: 196.00 °C. @ 760.00 mm Hg; Boiling Point: 196 °C; 84.5 °C (11 mm Hg); Density: 0.97.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 丁酸，3-氧代-，2-甲基丙酯