3,7-Dimethyl-6-octenoic acid（CAS 502-47-6）：分子式 C10H18O2、分子量 170.13 g/mol。
| CAS号 | 502-47-6 |
|---|---|
| 分子式 | C10H18O2 |
| 分子量 | 170.13 g/mol |
| 熔点 | 257 °C |
| 沸点 | 121.00 to 122.00 °C. @ 1.00 mm Hg |
| LogP | 3 |
| 应用领域 | 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 |
登记用途：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 是一种化工化合物，登记 CAS 号为 502-47-6，分子式 C10H18O2（分子量 170.13 g/mol）。
登记 CAS 号：502-47-6
其分子式 C10H18O2 由 10 个碳、18 个氢、2 个氧 组成。
别名/同义词：3,7-Dimethyl-6-octenoic acid · citronellic acid
3,7-Dimethyl-6-octenoic acid 的 CAS 登记号为 502-47-6。
分子式 C10H18O2，分子量 170.13 g/mol。
别名/同义词：3,7-Dimethyl-6-octenoic acid、citronellic acid。
登记用途：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（CAS 502-47-6）的独立参考数据，整理自公开化学数据库。
| 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.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: 3,7-Dimethyl-6-octenoic acid