1,2-Octanediol

HCID 14231
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
1117-86-8
Standard SMILES
CCCCCCC(O)CO
InChIKey
AEIJTFQOBWATKX-UHFFFAOYSA-N
Molecular formula
C8H18O2
Average molar mass
146.23 g/mol
Monoisotopic mass
146.13067982

Overview

Octane-1,2-diol is an octanediol.

Names & identifiers

Preferred name
1,2-Octanediol
IUPAC
octane-1,2-diol
English name
1,2-Octanediol
Molecular formula
C8H18O2
Molecular weight
146.23

Names & synonyms

1,2-OCTANEDIOLoctane-1,2-diol1117-86-81,2-Dihydroxyoctanecaprylyl glycol1,2-Octylene glycolLexGard ODTXSID9036646JEECIDE CAPORISTAR CPG00YIU5438UNSC-71546
Show more names
R,S-Octane-1,2-dioloctane-1,1,2-OctandiolOctan-1,2-diol1,2-OCLanediol1,2-0ctanediol
DTXCID7016646CHEBI:34056RefChem:72113214-254-7MFCD00010738EINECS 214-254-7NSC 715461,2-Octanediol, 98%

Database identifiers

CAS
1117-86-8
PubChem CID
14231
DTXSID
DTXSID9036646
ChEMBL
CHEMBL3186864
ChEBI
CHEBI:34056
UNII
00YIU5438U
EC Number
214-254-7
Nikkaji
J103.154F

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
40.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
6
Heavy atoms
10

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
PolymersOther Classes -> Alcohols and Polyols, Other
Cosmetics · 2 items

Cosmetic ingredients (Caprylyl Glycol) -> CIR (Cosmetic Ingredient Review)

Hair conditioning; Humectant; Emollient

FragrancesFragrance Ingredient (1,2-Octanediol) -> IFRA transparency List
Physical Description · 2 items

Liquid

White solid; mp = 30-35 deg C; [CBW MSDS]

Physicochemical properties

Melting point
36 · 36-38 °C (lit.)
Boiling point
131 · 131-132 °C/10 mmHg (lit.)
Density
0.914 · 0.914
vapor density
1 · >1 (vs air)
vapor pressure
0.28 Pa · 0.28Pa at 25℃
refractive index
1.4505 · 1.4505 (estimate)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 15.9% (77 of 485) of reports.

Warning

H319 (82.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 485 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 5 items

Chemical: 1,2-Octanediol

1,2-Octanediol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Octanediol 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)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 26-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14120

1,2-Octanediol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA severe eye irritant that may cause serious injury; [CBW MSDS] See 2-Octanol.
EPA Safer ChemicalChemical: Caprylyl glycol
Hazard Classes and CategoriesEye Irrit. 2 (82.9%)

Toxicology

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

Safety data

wgk
2
tsca
TSCA listed
hs_code
29053990
risk_code
36
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Uses & manufacturing

Uses · 2 items

CIR ingredient: Caprylyl Glycol

Used in cosmetic and pharmaceutic preparations; [CBW MSDS]

U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesStabilizing agent
Industry UsesStabilizing agent
Household ProductsInformation on 117 consumer products that contain Caprylyl glycol in the following categories is provided:
Use Classification · 4 items

EPA Safer Chemical Functional Use Classes -> Emollients;Preservatives and Antioxidants;Solvents

Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern

Fragrance Ingredients

Cosmetics -> Hair conditioning; Humectant; Emollient

Applications · 5 items

Uses1,2-Octanediol has a variety of applications. It is used to improve HPLC separation of organic acids and bases and to synthesize halohydrin palmitates. Additionally, it is studied for its potential use as a pediculicide and has been shown to be effective against louse infestations.

Usescaprylyl glycol (1,2-Octanediol) is an emollient with moisturizing properties that may also be used as a cosmetic stabilizer. When found in combination with phenoxyethanol these two ingredients work together as an anti-microbial.

Uses1,2-Octanediol is a novel surfactant used in the treatment of head louse. Also used in the cosmetics industry in the formulations of sunscreen gels and eye make-up.

UsesResearchers used 1,2-octanediol (1,2-OcD) as a model substrate for the development of catalyst WOx-Pd/rutile TiO2 for the one-pot production of dialkyl ether (dioctyl ether (OE) from 1,2-OcD) from diol by hydrodeoxygenation[1].

General Description1,2-Octanediol is a potential pediculicide and is useful for treating head louse infestation clinically.

Upstream & downstream products

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Additional notes

DefinitionChEBI: Octane-1,2-diol is an octanediol.

Related reactions

5 records
New reaction record

Compound notes

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