Basic information
- CAS
108-82-7- Standard SMILES
CC(C)CC(O)CC(C)C- InChIKey
HXQPUEQDBSPXTE-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Overview
Diisobutylcarbinol appears as a colorless liquid. Flash point 162 °F. Less dense than water and insoluble in water. Vapors heavier than air.
Names & identifiers
- Preferred name
- 2,6-Dimethyl-4-heptanol
- IUPAC
- 2,6-dimethylheptan-4-ol
- English name
- Diisobutylcarbinol
- Molecular formula
- C9H20O
- Molecular weight
- 144.25
Names & synonyms
2,6-Dimethylheptan-4-ol108-82-72,6-Dimethyl-4-heptanolDiisobutylcarbinolDIISOBUTYL CARBINOL4-Heptanol, 2,6-dimethyl-FEMA No. 31404-Hydroxy-2,6-dimethyl heptaneNonyl alcohol, secondaryDTXSID8026802X5ATE41R0FDTXCID006802
Show more names
FEMA 3140Dimethylheptanolsec-nonylalcohol2,6-dimethylheptan-Diisobutylcarbinol,90%2,6-dimethyl-4-heptano
NSC-62683RefChem:83294203-619-6sec-Nonyl alcohol2,6-Dimethyl heptanol-42,6-Dimethylheptanol-4MFCD000089442, 6-Dimethyl-4-heptanol
Database identifiers
- CAS
108-82-7- PubChem CID
- 7957
- DTXSID
DTXSID8026802- ChEMBL
CHEMBL3187831- ChEBI
CHEBI:178389- UNII
- X5ATE41R0F
- EC Number
- 203-619-6
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 66.8
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2,6-Dimethyl-4-heptanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.812 at 68 °F (USCG, 1999) - Less dense than water; will float
0.809 @ 21 °C/4 °C
DENSITY OF SATURATED AIR: 1.001; PERCENT IN SATURATED AIR: 0.027
0.809-0.815 (20 °C)
Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS LIQUID
Solubility
INSOL IN WATER; SOLUBLE IN ALCOHOL, ETHER
0.445 mg/mL at 25 °C
insoluble in water; soluble in alcohol and ether
(in ethanol)
Flash Point
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 86.4% (1591 of 1841) of all reports.
Warning
H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1841 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: 4-Heptanol, 2,6-dimethyl-
4-Heptanol, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4-Heptanol, 2,6-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)
4-Heptanol, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 4-Heptanol, 2,6-dimethyl-: Human health tier I assessment
DOT LabelFlammable Liquid Poison
Fire HazardsExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Health HazardsNone expected (USCG, 1999)
Hazards SummaryAn eye irritant; [HSDB] Effects in animal experiments include general anesthesia; Causes changes to liver after administration to rabbits by skin absorption; [RTECS] May cause irritation; [MSDSonline]
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Uses
Used as solvent for coating compositions of urea or melamine resins and to make lubricant additives and plasticizers; Also used in surface-active agents, rubber chemicals, flotation agents, antifoam agents, and flavors; [HSDB]
AS SOLVENT FOR COATING COMPOSITIONS OF UREA OR MELAMINE RESINS & FOR PREPN OF LUBRICANT ADDITIVES & PLASTICIZERS
SURFACE-ACTIVE AGENTS; LUBRICANT ADDITIVES, RUBBER CHEMICALS, FLOTATION AGENTS, ANTIFOAM AGENT
FLAVORING INGREDIENT
REACTION MEDIUM FOR HYDROGEN PEROXIDE PRODUCTION; DEFOAMER
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
2023: 4,000,000 - <5,500,000 lb
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesSolvent
Methods of ManufacturingREDUCTION OF DIISOBUTYL KETONE
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Related reactions
4 records
Compound notes
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