CAS 106-69-4 1,2,6-Hexanetriol (HCID 7823)

Overview

1,2,6-Hexanetriol is an aliphatic alcohol.

Names & identifiers

Preferred name: 1,2,6-Hexanetriol
IUPAC: hexane-1,2,6-triol
English name: 1,2,6-Hexanetriol
Molecular formula: C6H14O3
Molecular weight: 134.17

Names & synonyms

1,2,6-HEXANETRIOL106-69-41,2,6-TrihydroxyhexaneDTXSID0041224W45XXM0XWENSC404957NSC-404957DTXCID8021224RefChem:71584203-424-6Hexane-1,2,6-triolHexanetriol-1,2,6

Show more names

Hexane-1，2，6-triolhexane-1,UNII:W45XXM0XWEHexan-1,2,6-triol1,5,6-HexanetriolHEXANETRIOL(1,2,6-)1,2,6-Hexanetriol>1,2,6-HEXANETRIOL 97%1,2,6-HEXANETRIOL 97%

1,6-HexanetriolMFCD00002976NSC 404957Hexane-1,6-triolWLN: Q4YQ & 1Q4-01-00-02784 (Beilstein Handbook Reference)1,2,6-Trihydroxyhexane, >=95%H1069

Database identifiers

CAS: 106-69-4
PubChem CID: 7823
DTXSID: DTXSID0041224
ChEMBL: CHEMBL3184716
ChEBI: CHEBI:179443
UNII: W45XXM0XWE
EC Number: 203-424-6
Nikkaji: J35.168G

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 56.3

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

CosmeticsHumectant; Skin conditioning; Emollient; Viscosity controlling; Solvent

Vapor Pressure0.0000791 [mmHg]

Physical DescriptionClear, light yellow, viscous liquid; [Aldrich MSDS]

Physicochemical properties

Melting point: 25 · 25-32 °C
Boiling point: 178 °C/5 · 178 °C/5 mmHg (lit.)
Density: 1.109 g/mL · 1.109 g/mL at 25 °C (lit.)
vapor density: 4.63 · 4.63 (vs air)
vapor pressure: 0.01 mm · <0.01 mm Hg ( 20 °C)
refractive index: 20 · n20/D 1.476(lit.)
Flash point: 175 °F · 175 °F
storage temp.: 30 °C · Store below +30°C.
form: Viscous Liquid
pka: 14.38 · 14.38±0.20(Predicted)
color: light yellow
PH: 4.5 · 4.5-7.5 (300g/l, H2O, 25℃)
Water Solubility: MISCIBLE
Sensitive: Hygroscopic
BRN: 1304479 · 1304479
Henry's Law Constant: 2 · 2.0×109 mol/(m3Pa) at 25℃, Saxena and Hildemann (1996)
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, acid anhydrides, acid chlorides.
Cosmetics Ingredients Functions: HUMECTANTVISCOSITY CONTROLLINGSOLVENT
InChI: 1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
InChIKey: ZWVMLYRJXORSEP-UHFFFAOYSA-N
SMILES: OCCCCC(O)CO
LogP: -0.77 at · -0.77 at 25℃
CAS DataBase Reference: 106 · 106-69-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 45 XXM0XWE · W45XXM0XWE
NIST Chemistry Reference: 1 · 1,2,6-Hexanetriol(106-69-4)
EPA Substance Registry System: 1 · 1,2,6-Hexanetriol (106-69-4)
UNSPSC Code: 12352104 · 12352104
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335-H373
Precautionary statements: 210 e-P260-P280a-P305+P351+P338-P405-P501a · P210e-P260-P280a-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 24 · 24/25
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 1 · 1
RTECS: 4650000 · MO4650000
TSCA: TSCA listed
HS Code: 2905 · 2905 49 00
Storage Class: 10 · 10 - Combustible liquids
Toxicity: 50 orally · LD50 orally in Rabbit: 15500 mg/kg
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 88.9% (8 of 9) of all reports.

Warning

H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 1,2,6-Hexanetriol

Status: Active Update: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21934

1,2,6-Hexanetriol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

A mild skin irritant; Causes changes in structure or function of endocrine pancreas and other changes to the liver in lethal-dose studies of rats (intravenous and intraperitoneal routes); Causes altered sleep time, somnolence, and respiratory stimulation in subcutaneous lethal-dose studies of rats and mice; [RTECS] May cause irritation; [Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 1
tsca: TSCA listed
rtecs: MO4650000
ridadr: NA 1993 / PGIII
hs_code: 2905 49 00
Toxicity: LD50 orally in Rabbit: 15500 mg/kg
Signal word: Warning
Symbol(GHS): GHS07,GHS08
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319-H335-H373
REACH Registrations: Active
Precautionary statements: P210e-P260-P280a-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

UsesUsed as a solvent and an intermediate for alkyd and polyester resins; [Hawley]

Use ClassificationCosmetics -> Humectant; Skin conditioning; Emollient; Viscosity controlling; Solvent

General Manufacturing Information1,2,6-Hexanetriol: ACTIVE

Applications · 3 items

UsesAlkyd and polyester resin intermediate, softener, moistening agent, and solvent.

Uses1,2,6-Hexanetriol is used as moisturizing agent (cremes), as solvent (pharmaceuticals) and as crosslinker in plastics. It acts as wetting agent of tobacco and special hydraulic fluid. It is used in the production of alkyd resins, celluloid, polyurethane and synthetic rubber.

Uses1,2,6-Hexanetriol has been used as a precursor to synthesize a trivalent linker containing three thiol moieties (triskelion) for the regioselective terminal activation of chitosan.It can be used to prepare:1,6-Hexanediol (key polymer precursor to polyesters) via hydrodeoxygenation process in the presence of Rh–ReOx/SiO2 catalyst.Tetrahydropyran-2-methanol, a six-membered oxide ring, by reacting with ethylene carbonate.