Isohexanoic acid (CAS 646-07-1) — formula C6H12O2, molecular weight 116.08 g/mol; category food flavors.
Isohexanoic acid (CAS 646-07-1) is a chemical raw material in the food flavors category. Its molecular formula C6H12O2 comprises 6 C, 12 H, 2 O atoms. Its molecular weight is about 116.08 g/mol. Reported physicochemical data: melting point around -33 °C, boiling point around 199.00 to 201.00 °C. @ 760.00 mm Hg, LogP about 1.4. As a sourcing and distribution partner we help locate and compare this item across domestic and cross-border channels, arranging samples and batch orders with full COA and compliance files.
| CAS Number | 646-07-1 |
|---|---|
| Molecular Formula | C6H12O2 |
| Molecular Weight | 116.08 g/mol |
| Melting Point | -33 °C |
| Boiling Point | 199.00 to 201.00 °C. @ 760.00 mm Hg |
| LogP | 1.4 |
| Packaging | 25/50kg woven bags, 20/25/50kg fibre drums, 200kg plastic drums, 1000kg IBC (subject to order confirmation) |
| Applications | 典型应用领域：食品增香, 日化。规格/纯度：以批次 COA 为准。包装：25/50kg 编织袋, 20/25/50kg 纸板桶, 200kg 塑料桶, 1000kg IBC（以订单确认为准）。储存：阴凉干燥, 密封保存 |
| Category | Flavors |
Documented applications: 典型应用领域：食品增香, 日化。规格/纯度：以批次 COA 为准。包装：25/50kg 编织袋, 20/25/50kg 纸板桶, 200kg 塑料桶, 1000kg IBC（以订单确认为准）。储存：阴凉干燥, 密封保存.
Isohexanoic acid is a flavoring compound with CAS registry number 646-07-1 and molecular formula C6H12O2 (molecular weight 116.08 g/mol), belonging to the food flavors segment of chemical raw materials.
CAS number: 646-07-1
Its molecular formula C6H12O2 comprises 6 C, 12 H, 2 O atoms.
Also known as: Isohexanoic acid · 4-甲基戊酸
Category: food flavors
The CAS registry number of Isohexanoic acid is 646-07-1.
Molecular formula C6H12O2, molecular weight 116.08 g/mol.
It is also registered under: Isohexanoic acid, 4-甲基戊酸.
Recorded applications: 典型应用领域：食品增香, 日化。规格/纯度：以批次 COA 为准。包装：25/50kg 编织袋, 20/25/50kg 纸板桶, 200kg 塑料桶, 1000kg IBC（以订单确认为准）。储存：阴凉干燥, 密封保存.
Category: Flavors.
Packaging is agreed per order, from lab-scale packs to bulk, and confirmed with each order rather than fixed on the page. A Certificate of Analysis (COA) ships with every batch and MSDS is available; where the end use carries a regulatory limit (food contact, pharmaceutical or cosmetic), state the standard at enquiry and the grade is set against it.
Independent reference data for Isohexanoic acid (CAS 646-07-1), compiled from public chemistry databases.
| CAS Registry Number | 646-07-1 |
|---|---|
| PubChem CID | 12587 |
| Molecular formula | C6H12O2 |
| Molecular weight | 116.08 g/mol |
| IUPAC name | 4-methylpentanoic acid |
| InChIKey | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| UNII (FDA) | 4G4U8JA28T |
| ChEBI ID | CHEBI:74903 |
| FEMA number | 3463 |
| JECFA number | 264 |
| Molecular Weight | 116.16 |
|---|---|
| XLogP3 | 1.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 116.083729621 |
| Monoisotopic Mass | 116.083729621 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 8 |
| Boiling Point | 199.00 to 201.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 199-201 °C |
| Melting Point | -33 °C |
| Density | 0.919-0.926 |
| Vapor Pressure | 0.44 [mmHg] |
| Refractive Index | 1.412-1.417 |
4-Methylvaleric acid; 4-METHYLPENTANOIC ACID; Isocaproic acid; 646-07-1; Isohexanoic acid; Pentanoic acid, 4-methyl-; Isobutylacetic acid; Valeric acid, 4-methyl-; FEMA No. 3463; 4G4U8JA28T; NSC-4126; DTXSID8060951; CHEBI:74903; RefChem:791685; DTXCID7044342; 211-464-0
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 0.1% (1 / 1591) |
| GHS notification summary | 0.1% (1 / 1591) |
|---|---|
| Reported hazard statements | H311 (98%), H314 (96.5%), H318 (86%) |
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1591) of reports.
H311 (98%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Isohexanoic acid is identified by CAS 646-07-1, molecular formula C6H12O2 and molecular weight 116.08 g/mol. UNII 4G4U8JA28T; ChEBI 74903; InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-N. Boiling Point: 199.00 to 201.00 °C. @ 760.00 mm Hg; Boiling Point: 199-201 °C; Melting Point: -33 °C.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 4-甲基戊酸