1,5-Hexanediol
Basic information
- CAS
928-40-5- Standard SMILES
CC(O)CCCCO- InChIKey
UNVGBIALRHLALK-UHFFFAOYSA-N- Molecular formula
- C6H14O2
- Average molar mass
- 118.17 g/mol
- Monoisotopic mass
- 118.09937969
Overview
1,5-Hexanediol is an aliphatic alcohol.
Names & identifiers
- Preferred name
- 1,5-Hexanediol
- IUPAC
- hexane-1,5-diol
- English name
- 1,5-HEXANEDIOL
- Molecular formula
- C6H14O2
- Molecular weight
- 118.17
Names & synonyms
1,5-HexanediolHexane-1,5-diolBRN 1732705EINECS 213-171-3AI3-115564-01-00-02556 (Beilstein Handbook Reference)RefChem:73513213-171-3UNVGBIALRHLALK-UHFFFAOYSA-N928-40-5MFCD000045631,5-Hexanediol, 99%
Show more names
1,5-hexyldiolHexane-2,6-diol1,5-Hexanediol 99%1,5-Dihydroxyhexane1-Methyl-1,5-pentanediol
SCHEMBL41064(+/-)-1,5-HexanediolSCHEMBL1567242SCHEMBL1872454SCHEMBL2884447SCHEMBL3388566SCHEMBL5712391SCHEMBL6437328
Database identifiers
- CAS
928-40-5- PubChem CID
- 79126
- DTXSID
DTXSID90870799- ChEBI
CHEBI:179534- EC Number
- 213-171-3
- Nikkaji
- J112.130H
Properties
Computed structural properties
- XLogP
- 0.4
- 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
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
Physicochemical properties
- Melting point
- 26.38 °C · 26.38°C (estimate)
- Boiling point
- 89 · 89-91 °C/0.5 mmHg (lit.)
- Density
- 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.451(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Store at room temperature
- solubility
- Chloroform; Dichloromethane; Ethyl Acetate; Methanol
- pka
- 15.16 · 15.16±0.10(Predicted)
- form
- Colourless Liquid
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3
- InChIKey
- UNVGBIALRHLALK-UHFFFAOYSA-N
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
Warning
H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 1,5-Hexanediol
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- rtecs
- MO2080000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesHexane-2,6-diol is an intermediate in the synthesis of (R)-cis-5ξ-Methyl Atracurium Dibesylate (M288320), which is a derivative of Atracurium (A794500) Dibesylate which displays neuromuscular blocking activity.
General DescriptionSurface tension and binding constants were studied for 1,5-hexanediol.
Additional notes
DefinitionChEBI: 1,5-Hexanediol is an aliphatic alcohol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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