3,7-Dimethyl-6-octenoic acid (CAS 502-47-6) — formula C10H18O2, molecular weight 170.13 g/mol.
| CAS Number | 502-47-6 |
|---|---|
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.13 g/mol |
| Melting Point | 257 °C |
| Boiling Point | 121.00 to 122.00 °C. @ 1.00 mm Hg |
| LogP | 3 |
| Applications | Uses: Used as a flavoring agent, [FDA], Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: 6-Octenoic acid, 3, 7-dimethyl-: ACTIVE |
Documented applications: Uses: Used as a flavoring agent, [FDA], Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: 6-Octenoic acid, 3, 7-dimethyl-: ACTIVE.
3,7-Dimethyl-6-octenoic acid is a chemical compound with CAS registry number 502-47-6 and molecular formula C10H18O2 (molecular weight 170.13 g/mol).
CAS number: 502-47-6
Its molecular formula C10H18O2 comprises 10 C, 18 H, 2 O atoms.
Also known as: 3,7-Dimethyl-6-octenoic acid · citronellic acid
The CAS registry number of 3,7-Dimethyl-6-octenoic acid is 502-47-6.
Molecular formula C10H18O2, molecular weight 170.13 g/mol.
It is also registered under: 3,7-Dimethyl-6-octenoic acid, citronellic acid.
Recorded applications: Uses: Used as a flavoring agent, [FDA], Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: 6-Octenoic acid, 3, 7-dimethyl-: ACTIVE.
Independent reference data for 3,7-Dimethyl-6-octenoic acid (CAS 502-47-6), compiled from public chemistry databases.
| CAS Registry Number | 502-47-6 |
|---|---|
| PubChem CID | 10402 |
| Molecular formula | C10H18O2 |
| Molecular weight | 170.13 g/mol |
| IUPAC name | 3,7-dimethyloct-6-enoic acid |
| InChIKey | GJWSUKYXUMVMGX-UHFFFAOYSA-N |
| UNII (FDA) | 1JJT408R87 |
| ChEBI ID | CHEBI:80507 |
| FEMA number | 3142 |
| JECFA number | 1221 |
| Molecular Weight | 170.25 |
|---|---|
| XLogP3 | 3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 170.130679813 |
| Monoisotopic Mass | 170.130679813 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 12 |
| Boiling Point | 121.00 to 122.00 °C. @ 1.00 mm Hg |
|---|---|
| Boiling Point | 121-122 °C (1 mm Hg) |
| Melting Point | 257 °C |
| Density | 0.920-0.926 (20 °C) |
| Refractive Index | 1.455-1.462 |
Citronellic acid; 3,7-dimethyloct-6-enoic acid; 502-47-6; 3,7-Dimethyl-6-octenoic acid; Rhodinolic acid; Rhodinic Acid; 6-OCTENOIC ACID, 3,7-DIMETHYL-; FEMA No. 3142; DTXSID1047106; 1JJT408R87; DTXCID9027106; CHEBI:80507; RefChem:577476; 207-939-7; Citronellate; 57030-77-0
| 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 |
|---|
| Reported hazard statements | H311 |
|---|
H311 (> 99.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501 (click each P-code to see the statement)
3,7-Dimethyl-6-octenoic acid is identified by CAS 502-47-6, molecular formula C10H18O2 and molecular weight 170.13 g/mol. UNII 1JJT408R87; ChEBI 80507; InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-N. Boiling Point: 121.00 to 122.00 °C. @ 1.00 mm Hg; Boiling Point: 121-122 °C (1 mm Hg); Melting Point: 257 °C.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.