Isotridecan-1-ol
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Basic information
- CAS
27458-92-0- Standard SMILES
CC(C)CCCCCCCCCCO- InChIKey
XUJLWPFSUCHPQL-UHFFFAOYSA-N- Molecular formula
- C13H28O
- Average molar mass
- 200.36 g/mol
- Monoisotopic mass
- 200.21401551
Names & identifiers
- Preferred name
- Isotridecan-1-ol
- IUPAC
- 11-methyldodecan-1-ol
- English name
- 11-methyldodecanol
- Molecular formula
- C13H28O
- Molecular weight
- 200.36
Names & synonyms
Isotridecan-1-olRefChem:15006811-MethyldodecanolIsotridecanol11-methyldodecan-1-olISOTRIDECYL ALCOHOL85763-57-127458-92-0Iso-Tridecyl-alcohol11-Methyl-1-dodecanolIsotridecanol-VX3T72M5SG
Show more names
Alcohols, C11-14-isoalcohols, C13-rich11-Methyl-1-dodecanol;1-Dodecanol, 11-methyl-FIXATEUR ITCEINECS 248-469-2UNII-VX3T72M5SGEINECS 288-581-9EC 248-469-2
Database identifiers
- CAS
27458-92-0、68526-86-3、85763-57-1- PubChem CID
- 33865
- DTXSID
DTXSID7058676- ChEBI
CHEBI:77438- UNII
- VX3T72M5SG
- EC Number
- 248-469-2、288-581-9
- Nikkaji
- J94.650H
Properties
Computed structural propertiesFilling in
- XLogP
- 5.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 99
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 86 · 86-88 °C(Press: 0.2 Torr)
- Density
- 0.831 · 0.831±0.06 g/cm3(Predicted)
- storage temp.
- Room Temperature, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 15.2 · 15.20±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- LogP
- 5.47 · 5.470 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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 3.5% (178 of 5060) of reports.
Warning
H315 (87.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H400 (95.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (92.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5060 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 178 of 5060 reports by companies.；There are 14 notifications provided by 4882 of 5060 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: Isotridecanol
Isotridecanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isotridecanol 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: 30-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/2154
Isotridecanol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (87.6%)；Aquatic Acute 1 (95.3%)；Aquatic Chronic 1 (92.1%)
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 5,000,000 - <10,000,000 lb；2022: 5,000,000 - <10,000,000 lb；2021: 5,000,000 - <10,000,000 lb；2020: 5,000,000 - <10,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesSurfactant (surface active agent)；Lubricating agent；Intermediate
Household ProductsInformation on 2 consumer products that contain Isotridecanol in the following categories is provided:；• Inside the Home
Use ClassificationFragrance Ingredients
General Manufacturing Information
Petrochemical Manufacturing；Wholesale and Retail Trade；Soap, Cleaning Compound, and Toilet Preparation Manufacturing；Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Isotridecanol: ACTIVE
Applications
Uses11-Methyldodecanol in one of the Me-substituted dedecanols tested for growth-inhibitory action against 5 virulent strains of human Mycobacterium tuberculosis.
Upstream & downstream products
Upstream raw materials
Related reactions
8 records
Compound notes
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