Basic information
- CAS
25795-46-4- Standard SMILES
CC(C)CCCC(C)CC=O- InChIKey
UCSIFMPORANABL-UHFFFAOYSA-N- Molecular formula
- C10H20O
- Average molar mass
- 156.26 g/mol
- Monoisotopic mass
- 156.15141526
Names & identifiers
- Preferred name
- 3,7-Dimethyloctanal
- IUPAC
- 3,7-dimethyloctanal
- English name
- 3,7-dimethyloctanal
- Molecular formula
- C10H20O
- Molecular weight
- 156.27
Names & synonyms
3,7-DimethyloctanalOctanal, 3,7-dimethyl-TetrahydrogeranialDihydrocitronellaltetrahydrocitral6,7-DihydrocitronellalDTXSID4044826BRN 1721497UNII-F32WFZ5HGWF32WFZ5HGWEINECS 227-810-925795-46-4
Show more names
Dihydro citronellal[S,(-)]-3,7-Dimethyloctanal
DTXCID2024826FEMA NO. 43484-01-00-03371 (Beilstein Handbook Reference)3,7-DIMETHYLOCTANAL [FHFI]3,7-dimethyl octanalRefChem:919033,7-dimethyl-1-octanal(+-)-3,7-DIMETHYLOCTANAL
Database identifiers
- CAS
25795-46-4、5988-91-0- PubChem CID
- 110747
- DTXSID
DTXSID4044826- ChEMBL
CHEMBL3188979- UNII
- F32WFZ5HGW
- EC Number
- 227-810-9
- Nikkaji
- J37.627B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 97
Experimental & physicochemical properties
Density1.085-1.095
Solubility
13 mg/L @ 20 °C (exp)
Practially insoluble to insoluble in water
Soluble (in ethanol)
Boiling Point
197.00 to 198.00 °C. @ 760.00 mm Hg
270-272º
Refractive Index1.451-1.457 (25 °C)
Physical Description
Liquid
Clear colourless to pale yellow solution; Onion aroma with fruity undertones
Kovats Retention Index1156
Physicochemical properties
- Boiling point
- 220.54 °C · 220.54°C (rough estimate)
- Density
- 0.8242 · 0.8242 (rough estimate)
- vapor pressure
- 17.6 Pa · 17.6Pa at 20℃
- refractive index
- 1.461 · 1.4610 (estimate)
Safety & regulation
GHS classification
GHS Classification
Not Classified；Reported as not meeting GHS hazard criteria by 1521 of 1695 companies
Aggregated GHS information provided per 1695 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1521 of 1695 reports by companies.；There are 2 notifications provided by 174 of 1695 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Octanal, 3,7-dimethyl-
Octanal, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanal, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21693
Octanal, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Regulatory information
Regulatory Information
Chemical: Octanal, 3,7-dimethyl-
Octanal, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanal, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21693
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 17,614 lb；2022: 28,483 lb；2021: 23,986 lb；2020: 27,081 lb
Consumer UsesFragrance
Industry UsesFragrance
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Other (requires additional information)
Octanal, 3,7-dimethyl-: ACTIVE
Suppliers1 total
青州达丰进出口有限公司16773308882 · [email protected]
Related reactions
7 records
Compound notes
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