Basic information
- Standard SMILES
CC(C)CCCC(C)CC(=O)O- InChIKey
DGGBNSXAFVNQJU-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- Octanoic acid, 3,7-dimethyl-
- IUPAC
- 3,7-dimethyloctanoic acid
- English name
- 3,7-Dimethyloctanoic acid
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
3,7-Dimethyloctanoic acid5698-27-1Octanoic acid, 3,7-dimethyl-Tetrahydrogeranic acidGeranic acid, tetrahydro-Citronellic acid, dihydro-EINECS 227-175-8NSC 67873AI3-05966DTXSID80863599RefChem:855988DTXCID10812191
Show more names
3,7-dimethyl-octanoicaci3,7-dimethylcaprylic acid3,7-DIMETHYL-6-OCTANOICACID
227-175-83,7-DimethyloctanoicacidEthyl nerolate3,7-Dimethyl-octanoic acidOctanoic acid,7-dimethyl-SCHEMBL1683970NSC67873NSC-67873
Database identifiers
- CAS
5698-27-1- PubChem CID
- 98008
- DTXSID
DTXSID80863599- EC Number
- 227-175-8
- Nikkaji
- J40.455A
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- Boiling point
- 195 °C · 195 °C
- Density
- 0.88 g/cm3 · 0.880 g/cm3(Temp: 17 °C)
- pka
- 4.8 · 4.80±0.10(Predicted)
- LogP
- 3.442 · 3.442 (est)
- EPA Substance Registry System
- 3 · Octanoic acid, 3,7-dimethyl- (5698-27-1)
- TSCA
- TSCA listed
Safety & regulation
Hazard information
Regulatory InformationChemical: Octanoic acid, 3,7-dimethyl-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationOctanoic acid, 3,7-dimethyl-: ACTIVE
Suppliers3 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
Related reactions
4 records
Linked notes
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