Isononanol
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Basic information
- CAS
2430-22-0- Standard SMILES
CC(C)CCCCCCO- InChIKey
QDTDKYHPHANITQ-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Overview
7-methyloctan-1-ol is a primary alcohol that is octane which is substituted by a methyl group at position 7 and a hydroxy group at position 1. It is a fragrance ingredient. It has a role as a fragrance.
Names & identifiers
- Preferred name
- Isononanol
- IUPAC
- 7-methyloctan-1-ol
- English name
- 7-METHYL-1-OCTANOL
- Molecular formula
- C9H20O
- Molecular weight
- 144.25
Names & synonyms
Isononyl alcoholIsononanol27458-94-2NEOFLEX 9EXXAL 9SEXXSOL 9EXXAL 9OXOCOL 900KY36Z95MC2RefChem:923744DTXSID6029753248-471-3
Show more names
7-methyl-1-octano7-Methyloctanol (Isononyl Alcohol)7-Methyl-1-octyl Alcohol (unlabelled)7-METHYL-1-OCTANOL ISO 9001：2015 REACH
7-methyloctan-1-ol2430-22-07-Methyloctanol7-METHYL-1-OCTANOL1-Octanol, 7-methyl-7-Methyl-octanol7-Methyl-1-octyl alcoholAlcohols, C8-10-iso-,C9-rich
Database identifiers
- CAS
2430-22-0、27458-94-2、68526-84-1- PubChem CID
- 17072
- DTXSID
DTXSID2058675- ChEBI
CHEBI:188348- UNII
- KY36Z95MC2
- EC Number
- 248-471-3
- Nikkaji
- J42.523K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 59.7
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Isononyl alcohol (isomer unspecified)) -> IFRA transparency List
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- 64.5 °C · 64.5°C
- Boiling point
- 192.9 °C · 192.9°C (estimate)
- Density
- 0.826 · 0.8260
- refractive index
- 1.4316 · 1.4316
- storage temp.
- Refrigerator
- solubility
- Chloroform, Methanol (Slightly)
- form
- Oil
- pka
- 15.2 · 15.20±0.10(Predicted)
- color
- Colourless
- Henry's Law Constant
- 4.3 · 4.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (1 of 427) of reports.
Danger
H315 (77.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 427 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Octanol, 7-methyl-
Chemical: Isononanol
Isononanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isononanol 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)
REACH registered substance: Isononyl alcohol (EC: 248-471-3)
Isononanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (77.3%)
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 5,000,000 - <10,000,000 lb
Industry UsesIntermediate
Use ClassificationFragrance Ingredients
General Manufacturing InformationAll Other Basic Inorganic Chemical Manufacturing
Applications
Uses7-METHYL-1-OCTANOL is used in the synthesis of the sex pheromone of Elater ferrugineus.
Uses7-Methyloctanol is used in the synthesis of the sex pheromone of Elater ferrugineus.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 7-methyloctan-1-ol is a primary alcohol that is octane which is substituted by a methyl group at position 7 and a hydroxy group at position 1. It is a fragrance ingredient. It has a role as a fragrance.
Related reactions
12 records
Compound notes
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