CAS 23079-20-1 1,16-Hexadecanediol (HCID 82184)

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Basic information

CAS: 23079-20-1
Standard SMILES: OCCCCCCCCCCCCCCCCO
InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
Molecular formula: C16H34O2
Average molar mass: 258.44 g/mol
Monoisotopic mass: 258.25588033

Overview

1,16-hexadecanediol is a diol that is hexadecane substituted by hydroxy groups at positions 1 and 16. It has a role as a plant metabolite. It is a diol and a long-chain primary fatty alcohol. It derives from a hydride of a hexadecane.

Names & identifiers

Preferred name: 1,16-Hexadecanediol
IUPAC: hexadecane-1,16-diol
English name: 1,16-HEXADECANEDIOL
Molecular formula: C16H34O2
Molecular weight: 258.44

Names & synonyms

1,16-Hexadecanediol7735-42-4Hexadecane-1,16-diol1,16-DihydroxyhexadecaneZ799LHM79S1,16-hexadecane-diolEINECS 231-794-9DTXSID7064788RefChem:410386DTXCID3047972231-794-9Hexadecamethylene glycol

Show more names

Hexadecanediol1,16-HexadecanolHexadecanediol,95%1,16-Hexydecanediol1，16-HexanedecanediolUndecane dibasic acid1,16-Hexadecanediol>

23079-20-1MFCD00002821C16H34O2H05521,16 Hexadecandiolhexadecan-1,16-diolalpha,omega-hexadecanediolUNII-Z799LHM79S

Database identifiers

CAS: 23079-20-1、7735-42-4
PubChem CID: 82184
DTXSID: DTXSID7064788
ChEMBL: CHEMBL448715
ChEBI: CHEBI:195244
UNII: Z799LHM79S
EC Number: 231-794-9

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 15
Heavy atoms: 18
Formal charge: 0
Complexity: 121

Physicochemical properties

Melting point: 91 · 91-94 °C (lit.)
Boiling point: 197 · 197-199 °C/3 mmHg (lit.)
Density: 0.8878 · 0.8878 (rough estimate)
refractive index: 1.476 · 1.4760 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in hot Methanol
form: powder to crystal
pka: 14.9 · 14.90±0.10(Predicted)
color: White to Almost white
BRN: 1811931 · 1811931
InChI: InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
SMILES: C(O)CCCCCCCCCCCCCCCO
CAS DataBase Reference: 7735 · 7735-42-4(CAS DataBase Reference)
FDA UNII: 799 LHM79S · Z799LHM79S

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information1,16-Hexadecanediol: 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.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 9
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 2905.39.9000
risk_code: 38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H315
Hazard Classifications: Skin Irrit. 2
Precautionary statements: P280

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,16-Hexadecanediol: INACTIVE

Applications

Uses1,16-Hexadecanediol was used to activate Mps1 MAP kinase pathway. It was also used to accumulate BChl c monoesterified with the corresponding diols.