Basic information
- CAS
6920-22-5- Standard SMILES
CCCCC(O)CO- InChIKey
FHKSXSQHXQEMOK-UHFFFAOYSA-N- Molecular formula
- C6H14O2
- Average molar mass
- 118.17 g/mol
- Monoisotopic mass
- 118.09937969
Overview
See also: ANUBISMED (FDA NDC: 83021-750) (component of); Anubis Barcelona (FDA NDC: 83021-877) (component of) ... View More ...
Names & identifiers
- Preferred name
- 1,2-Hexanediol
- IUPAC
- hexane-1,2-diol
- English name
- 1,2-Hexanediol
- Molecular formula
- C6H14O2
- Molecular weight
- 118.17
Names & synonyms
1,2-Hexanediol6920-22-5DL-1,2-Hexanediol1,2-Dihydroxyhexane5,6-DihydroxyhexaneTR046Y3K1GDTXSID40863959RefChem:412076DTXCID80812527230-029-6hexane-1,2-dioldl-hexane-1,2-diol
Show more names
HDODL-1PRO172UNQ146
MFCD000107371,2-Hexylene GlycolUNII-TR046Y3K1G(+/-)-Hexane-1,2-diol; 1,2-Dihydroxyhexane; 1,2-Hexyleneglycol; 5,6-Dihydroxyhexane; DL-1,2-Hexanediol; KMO 61,2-hexyleneglycolEINECS 230-029-6AI3-13210(2R)-1,2-Hexanediol
Database identifiers
- CAS
6920-22-5- PubChem CID
- 94335
- DTXSID
DTXSID40863959- UNII
- TR046Y3K1G
- EC Number
- 230-029-6
- Nikkaji
- J101.042E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 45.8
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
CosmeticsCosmetic ingredients (1,2-Hexanediol) -> CIR (Cosmetic Ingredient Review)
FragrancesFragrance Ingredient (1,2-Hexanediol) -> IFRA transparency List
Physical Description
Liquid
Light yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 45 °C · 45°C
- alpha
- 20 · [α]D20 -0.3～+0.3゜ (neat)
- Boiling point
- 223 · 223-224 °C (lit.)
- Density
- 0.951 g/mL · 0.951 g/mL at 25 °C (lit.)
- vapor pressure
- 0.576 Pa · 0.576Pa at 25℃
- refractive index
- 20 · n20/D 1.442(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.49 · 14.49±0.20(Predicted)
- form
- Liquid
- Specific Gravity
- 0.951 · 0.951
- color
- Clear colorless to light yellow
- Odor
- 100 % · at 100.00%. bland
- Water Solubility
- Miscible with water, lower aliphatic hydrocarbons and fatty acids.
- Sensitive
- Hygroscopic
- BRN
- 1719244 · 1719244
- Henry's Law Constant
- 1.7 · 1.7×103 mol/(m3Pa) at 25℃, Compernolle and Müller (2014)
- Cosmetics Ingredients Functions
- SKIN CONDITIONINGSOLVENT
- Cosmetic Ingredient Review (CIR)
- 1 · 1,2-Hexanediol (6920-22-5)
- InChI
- 1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
- InChIKey
- FHKSXSQHXQEMOK-UHFFFAOYSA-N
- SMILES
- CCCCC(O)CO
- LogP
- 0.58 at · 0.58 at 25℃
- Surface tension
- 24.1 mN/m · 24.1mN/m at 293.15K
- CAS DataBase Reference
- 6920 · 6920-22-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 46 Y3K1G · TR046Y3K1G
- EPA Substance Registry System
- 1 · 1,2-Hexanediol (6920-22-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 2 · 2
- F
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29053990 · 29053990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 16.7% (78 of 466) of reports.
Warning
H315 (20.4%): 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 466 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: 1,2-Hexanediol
1,2-Hexanediol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Hexanediol 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: 28-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11614
1,2-Hexanediol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryAn eye irritant; [ECHA REACH Registrations] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2,5-Hexanediol and 1,6-Hexanediol.
EPA Safer ChemicalChemical: 1,2-Hexanediol
Hazard Classes and CategoriesSkin Irrit. 2 (20.4%)
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
- F
- 3
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29053990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Uses & manufacturing
Uses
CIR ingredient: 1,2-Hexanediol
Used to formulate cosmetics, personal care products, pharmaceuticals, inks and toners, perfumes, and fragrances; [ECHA REACH Registrations]
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesOther
Industry UsesIntermediates
Household ProductsInformation on 19 consumer products that contain 1,2-Hexanediol in the following categories is provided:
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Fragrance Ingredients
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,2-Hexanediol: ACTIVE
Applications
Description1,2-Hexanediol is a linear aliphatic diol with a carbon chain length containing six carbons. It is a synthetic preservative and moisture-binding agent belonging to a class of agents known as higher molecular glycols. It is considered non-sensitizing. It is ideal for use as an emollient, humectant, and wetting agent in cosmetic and skin care products.
UsesDL-1,2-Hexanediol is a solvent used to dissolve other compounds in a formulation. It can be used in the ruthenium-catalyzed synthesis of oxazolidin-2-ones from urea. It can undergo ruthenium-hydride catalyzed dehydrative coupling with anilines to form substituted indole and quinoline products.
General Description1,2-Hexanediol acts as cosurfactant, used for modifying the sodium dodecyl sulfate micelles. Solubility of 1,2-hexanediol in supercritical CO2 has been reported. It has a tendency of self-association to form micelle-like aggregates.
Preparation methods
Preparation1,2-Hexanediol was synthesized with an overall yield of approximately 45% using a multi-step process that involved a-bromination of caproic acid, followed by hydrolysis to a-hydroxycaproic acid, and concluded with reduction using lithium aluminum hydride. In an alternate method, the organic acid was oxidized with H2O2 to form a peroxy acid, which in turn epoxidized the olefin double bond and ultimately underwent hydrolysis to yield 1,2-hexanediol.SYNTHESIS OF SOME HEXANEDIOLS
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
6 records
Compound notes
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