Basic information
- CAS
2935-44-6- Standard SMILES
CC(O)CCC(C)O- InChIKey
OHMBHFSEKCCCBW-UHFFFAOYSA-N- Molecular formula
- C6H14O2
- Average molar mass
- 118.17 g/mol
- Monoisotopic mass
- 118.09937969
Overview
Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane. It is a glycol and a secondary alcohol. It derives from a hydride of a hexane.
Names & identifiers
- Preferred name
- 2,5-Hexanediol
- IUPAC
- hexane-2,5-diol
- English name
- 2,5-Hexanediol
- Molecular formula
- C6H14O2
- Molecular weight
- 118.17
Names & synonyms
hexane-2,5-diol2,5-HEXANEDIOL2935-44-6Diisopropanol2,5-DihydroxyhexaneCHEBI:84894DTXSID50871000RefChem:83013DTXCID90818676220-910-3MFCD000045572,5-hexandiol
Show more names
HEXANEDIOLHexan-2,5-diol2,5-hexanediole2,5-hexylenglycol2,5-Hexanediol>rac-2,5-hexanediol
SCHEMBL37610WLN: QY1&2YQ1(2R,5R)-2,5-hexandioleNSC36994-01-00-02562 (Beilstein Handbook Reference)CS-0377979EN300-517602,5-Hexylene glycol
Database identifiers
- CAS
2935-44-6- PubChem CID
- 18049
- DTXSID
DTXSID50871000- ChEBI
CHEBI:84894- EC Number
- 220-910-3
- Nikkaji
- J7.944H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 46.5
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesChemical shift
LogP0.62 (estimated)
DensityRelative density (water = 1): 0.97
SolubilitySolubility in water: freely soluble
Flash Point101 °C
Boiling Point216 °C
Melting Point43 °C
Vapor DensityRelative vapor density (air = 1): 4.1
Physical Description
Colorless liquid; [ICSC] Light yellow viscous liquid; [Sigma-Aldrich MSDS]
COLOURLESS LIQUID.
Autoignition Temperature490 °C
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 2,5-Hexanediol
Fire HazardsCombustible. Risk of fire and explosion on contact with oxidants.
Hazards Summary
Causes parasympathomimetic effects, retinal changes, endocrine changes, changes in thymus and spleen weights, changes in blood cell counts, weight loss, degenerative changes of spinal cord, changes in recordings from peripheral motor nerve, kidney changes, and muscle weakness in repeated-dose oral studies of rats; [RTECS] A toxic metabolite of n-hexane; An eye irritant; May cause immune system effects, leading to dysfunction of the thymus, spleen, and adrenal glands; Chronic exposure may cause nerve degeneration of the central and peripheral nervous systems; [ICSC] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Chemical DangersReacts violently with oxidants. This generates fire and explosion hazard.
Physical DangersThe vapour is heavier than air.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety & protection
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,5-Hexanediol: ACTIVE
Applications
Description2,5-Hexanediol is an alcohol compound with hydroxyl functional groups that can be used in the synthesis of polyesters.
Uses2,5-Hexanediol is used as an organic chemical synthesis intermediate.
Upstream & downstream products
Downstream products
Suppliers91 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
山西锦洋药用辅料有限公司18234787927
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Related reactions
8 records
Compound notes
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