Isobutyl phenylacetate (CAS 102-13-6) — formula C12H16O2, molecular weight 192.12 g/mol; category organic chemicals.
| CAS Number | 102-13-6 |
|---|---|
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.12 g/mol |
| Boiling Point | 247.00 °C. @ 760.00 mm Hg |
| LogP | 3.2 |
| Applications | Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Benzeneacetic acid, 2-methylpropyl ester: ACTIVE |
| Category | Organic Chemicals |
Documented applications: Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Benzeneacetic acid, 2-methylpropyl ester: ACTIVE.
Isobutyl phenylacetate is a carbon-based organic compound with CAS registry number 102-13-6 and molecular formula C12H16O2 (molecular weight 192.12 g/mol), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 102-13-6
Its molecular formula C12H16O2 comprises 12 C, 16 H, 2 O atoms.
Also known as: Isobutyl phenylacetate · 异丁基苯乙酸酯/苯乙酸异丁酯
Category: organic chemicals
The CAS registry number of Isobutyl phenylacetate is 102-13-6.
Molecular formula C12H16O2, molecular weight 192.12 g/mol.
It is also registered under: Isobutyl phenylacetate, 异丁基苯乙酸酯/苯乙酸异丁酯.
Recorded applications: Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Benzeneacetic acid, 2-methylpropyl ester: ACTIVE.
Category: Organic Chemicals.
Independent reference data for Isobutyl phenylacetate (CAS 102-13-6), compiled from public chemistry databases.
| CAS Registry Number | 102-13-6 |
|---|---|
| PubChem CID | 60998 |
| Molecular formula | C12H16O2 |
| Molecular weight | 192.12 g/mol |
| IUPAC name | 2-methylpropyl 2-phenylacetate |
| InChIKey | RJASFPFZACBKBE-UHFFFAOYSA-N |
| UNII (FDA) | 2QK898564G |
| ChEBI ID | CHEBI:179899 |
| FEMA number | 2210 |
| JECFA number | 1013 |
| Molecular Weight | 192.25 |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 192.115029749 |
| Monoisotopic Mass | 192.115029749 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 14 |
| Boiling Point | 247.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 247 °C |
| Solubility | 93 mg/L @ 20 °C (exp) |
| Density | 0.984-0.988 |
| Refractive Index | 1.484-1.488 |
Isobutyl phenylacetate; 2-Methylpropyl phenylacetate; BENZENEACETIC ACID, 2-METHYLPROPYL ESTER; Isobutyl phenylethanoate; Phenylacetic acid, isobutyl ester; Isobutyl alpha-toluate; Acetic acid, phenyl-, isobutyl ester; Iphaneine; 2-Methylpropyl benzeneacetate; FEMA No. 2210; Isobutyl .alpha.-toluate; NSC 6602; CCRIS 7324; EINECS 203-007-9; UNII-2QK898564G; AI3-01969
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Honey No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 97.7% (1650 / 1688) |
| GHS notification summary | 97.7% (1650 / 1688) |
|---|
This chemical does not meet GHS hazard criteria for 97.7% (1650 of 1688) of all reports.
Reported as not meeting GHS hazard criteria by 1650 of 1688 companies (only 2.3% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Isobutyl phenylacetate is identified by CAS 102-13-6, molecular formula C12H16O2 and molecular weight 192.12 g/mol. UNII 2QK898564G; ChEBI 179899; InChIKey RJASFPFZACBKBE-UHFFFAOYSA-N. Boiling Point: 247.00 °C. @ 760.00 mm Hg; Boiling Point: 247 °C; Solubility: 93 mg/L @ 20 °C (exp).
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 异丁基苯乙酸酯/苯乙酸异丁酯