1-Octen-3-yl butyrate (CAS 16491-54-6) — formula C12H22O2, molecular weight 198.16 g/mol.
| CAS Number | 16491-54-6 |
|---|---|
| Molecular Formula | C12H22O2 |
| Molecular Weight | 198.16 g/mol |
| Boiling Point | 225.00 to 227.00 °C. @ 760.00 mm Hg |
| LogP | 4 |
| Applications | Use Classification: Flavouring Agent -> -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Butanoic acid, 1-ethenylhexyl ester: ACTIVE |
Documented applications: Use Classification: Flavouring Agent -> -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Butanoic acid, 1-ethenylhexyl ester: ACTIVE.
1-Octen-3-yl butyrate is a chemical compound with CAS registry number 16491-54-6 and molecular formula C12H22O2 (molecular weight 198.16 g/mol).
CAS number: 16491-54-6
Its molecular formula C12H22O2 comprises 12 C, 22 H, 2 O atoms.
Also known as: 1-Octen-3-yl butyrate · 1-Octen-3-ylbutyrate
The CAS registry number of 1-Octen-3-yl butyrate is 16491-54-6.
Molecular formula C12H22O2, molecular weight 198.16 g/mol.
It is also registered under: 1-Octen-3-yl butyrate, 1-Octen-3-ylbutyrate.
Recorded applications: Use Classification: Flavouring Agent -> -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Butanoic acid, 1-ethenylhexyl ester: ACTIVE.
Independent reference data for 1-Octen-3-yl butyrate (CAS 16491-54-6), compiled from public chemistry databases.
| CAS Registry Number | 16491-54-6 |
|---|---|
| PubChem CID | 27892 |
| Molecular formula | C12H22O2 |
| Molecular weight | 198.16 g/mol |
| IUPAC name | oct-1-en-3-yl butanoate |
| InChIKey | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
| UNII (FDA) | H8J989X4KJ |
| ChEBI ID | CHEBI:169568 |
| FEMA number | 3612 |
| JECFA number | 1837 |
| Molecular Weight | 198.30 |
|---|---|
| XLogP3 | 4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Exact Mass | 198.161979940 |
| Monoisotopic Mass | 198.161979940 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 14 |
| Boiling Point | 225.00 to 227.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 80-81 °C (3.5 mm Hg) |
| Density | 0.870-0.879 |
| Refractive Index | 1.423-1.428 |
1-Octen-3-yl butyrate; 16491-54-6; 1-Pentylallyl butyrate; 1-Vinylhexyl butyrate; Butanoic acid, 1-ethenylhexyl ester; Butyric acid, 1-pentylallyl ester; FEMA No. 3612; BUTYRIC ACID, 1-VINYLHEXYL ESTER; H8J989X4KJ; DTXSID80864682; RefChem:1056141; DTXCID80813170; 240-555-8; oct-1-en-3-yl butanoate; 1-Ethenylhexyl butanoate; 1-Octen-3-ol butyrate
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents No safety concern at current levels of intake when used as a flavouring agent ">RS 952-JECFA 69/93 ">FAS 60-JECFA 69/622 |
|---|---|
| GHS notification summary | 100% (1422 / 1422) |
| GHS notification summary | 100% (1422 / 1422) |
|---|
This chemical does not meet GHS hazard criteria for 100% (1422 of 1422) of all reports.
Reported as not meeting GHS hazard criteria by 1422 of 1422 companies. For more detailed information, please visit ECHA C&L website.
1-Octen-3-yl butyrate is identified by CAS 16491-54-6, molecular formula C12H22O2 and molecular weight 198.16 g/mol. UNII H8J989X4KJ; ChEBI 169568; InChIKey LZWFXVJBIZIHCH-UHFFFAOYSA-N. Boiling Point: 225.00 to 227.00 °C. @ 760.00 mm Hg; Boiling Point: 80-81 °C (3.5 mm Hg); Density: 0.870-0.879.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 1-Octen-3-yl butyrate