3-butylphthalide (CAS 6066-49-5) — formula C12H14O2, molecular weight 190.24; category organic chemicals.
| CAS Number | 6066-49-5 |
|---|---|
| Molecular Formula | C12H14O2 |
| Molecular Weight | 190.24 |
| Boiling Point | 177.00 to 178.00 °C. @ 15.00 mm Hg |
| LogP | 2.800 |
| 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: 1(3H)-Isobenzofuranone, 3-butyl-: 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: 1(3H)-Isobenzofuranone, 3-butyl-: ACTIVE.
3-butylphthalide is a carbon-based organic compound with CAS registry number 6066-49-5 and molecular formula C12H14O2 (molecular weight 190.24), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 6066-49-5
Its molecular formula C12H14O2 comprises 12 C, 14 H, 2 O atoms.
Also known as: 3-butylphthalide · 正丁基苯酞 · 3-n-Butylphthalide
Category: organic chemicals
The CAS registry number of 3-butylphthalide is 6066-49-5.
Molecular formula C12H14O2, molecular weight 190.24.
It is also registered under: 3-butylphthalide, 正丁基苯酞, 3-n-Butylphthalide.
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: 1(3H)-Isobenzofuranone, 3-butyl-: ACTIVE.
Category: Organic Chemicals.
Independent reference data for 3-butylphthalide (CAS 6066-49-5), compiled from public chemistry databases.
| CAS Registry Number | 6066-49-5 |
|---|---|
| PubChem CID | 61361 |
| Molecular formula | C12H14O2 |
| Molecular weight | 190.10 g/mol |
| IUPAC name | 3-butyl-3H-2-benzofuran-1-one |
| InChIKey | HJXMNVQARNZTEE-UHFFFAOYSA-N |
| UNII (FDA) | 822Q956KGM |
| ChEBI ID | CHEBI:177504 |
| FEMA number | 3334 |
| JECFA number | 1169 |
| Molecular Weight | 190.24 |
|---|---|
| XLogP3 | 2.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 190.099379685 |
| Monoisotopic Mass | 190.099379685 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 14 |
| Boiling Point | 177.00 to 178.00 °C. @ 15.00 mm Hg |
|---|---|
| Boiling Point | 113 °C (0.2 mm Hg) |
| Density | 1.068-1.074 |
| LogP | 2.800 |
| LogP | 2.8 |
| Refractive Index | 1.524-1.529 |
Butylphthalide; 6066-49-5; 3-n-Butylphthalide; 3-BUTYLPHTHALIDE; N-butylphthalide; 3-Butyl-1(3H)-isobenzofuranone; Phthalide, 3-butyl-; 1(3H)-Isobenzofuranone, 3-butyl-; 3-butyl-3H-2-benzofuran-1-one; dl-3-n-butylphthalide; FEMA No. 3334; DTXSID50863687; 822Q956KGM; butilftalida; butylphthalidum; RefChem:30840
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 68.8% (88 / 128) |
| GHS notification summary | 68.8% (88 / 128) |
|---|---|
| Reported hazard statements | H315 (31.2%), H319 (31.2%), H335 (30.5%) |
This chemical does not meet GHS hazard criteria for 68.8% (88 of 128) of all reports.
H315 (31.2%): Causes skin irritation [Warning Skin corrosion/irritation]
3-n-Butylphthalide is identified by CAS 6066-49-5, molecular formula C12H14O2 and molecular weight 190.10 g/mol. UNII 822Q956KGM; ChEBI 177504; InChIKey HJXMNVQARNZTEE-UHFFFAOYSA-N. Boiling Point: 177.00 to 178.00 °C. @ 15.00 mm Hg; Boiling Point: 113 °C (0.2 mm Hg); Density: 1.068-1.074.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 正丁基苯酞