1,12-Dodecanediol (HCID 79758)

Overview

1,12-dodecanediol is a medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 12. It has a role as an Escherichia coli metabolite. It is a medium-chain primary fatty alcohol and a dodecanediol.

Names & identifiers

Preferred name: 1,12-Dodecanediol
IUPAC: dodecane-1,12-diol
English name: 1,12-Dodecanediol
Molecular formula: C12H26O2
Molecular weight: 202.33

Names & synonyms

1,12-Dodecanediol5675-51-4Dodecamethylene glycolEINECS 227-133-9DTXSID1074919NSC 81250Dodecane1,12diolRefChem:71195DTXCID5042110GHLKSLMMWAKNBM-UHFFFAOYSA-NDodecane-1,12-diolMFCD00004755

Show more names

Dodecan-1,12-diol10,12-Dodecanediol1,12-Dodecyl GlycolDodecaMethylene diol1,12-Dodecanediol>DODECAMETHYLENE GLYCO1,12-Dodecanediol 99%

1,12-DihydroxydodecaneCHEMBL17440S694C87MF3NSC-81250NSC812501,12-Dodecandiol1,12-dodecane diolSCHEMBL36137

Database identifiers

CAS: 5675-51-4
PubChem CID: 79758
DTXSID: DTXSID1074919
ChEMBL: CHEMBL17440
ChEBI: CHEBI:228137
UNII: S694C87MF3
EC Number: 227-133-9
Nikkaji: J123.971F

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 11
Heavy atoms: 14
Formal charge: 0
Complexity: 82.3

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionColorless crystalline solid; [Aldrich MSDS]

Physicochemical properties

Melting point: 79 · 79-81 °C (lit.)
Boiling point: 189 °C/12 · 189 °C/12 mmHg (lit.)
Density: 0.9216 · 0.9216 (rough estimate)
vapor pressure: 0 Pa · 0Pa at 20℃
refractive index: 1.4656 · 1.4656 (estimate)
Flash point: 176 °C · 176°C
storage temp.: 30 °C · Store below +30°C.
solubility: 1 g/l · <1g/l
pka: 14.9 · 14.90±0.10(Predicted)
form: Powder
color: Orange to red to brown
Water Solubility: Soluble in alcohol and warm ether. Insoluble in water and petroleum ether.
BRN: 1742760 · 1742760
InChI: 1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2
InChIKey: GHLKSLMMWAKNBM-UHFFFAOYSA-N
SMILES: OCCCCCCCCCCCCO
LogP: 3.1 at · 3.1 at 20℃
CAS DataBase Reference: 5675 · 5675-51-4(CAS DataBase Reference)
FDA UNII: 694 C87MF3 · S694C87MF3
NIST Chemistry Reference: 1 · 1,12-Dodecanediol(5675-51-4)
EPA Substance Registry System: 1 · 1,12-Dodecanediol (5675-51-4)
UNSPSC Code: 12352104 · 12352104
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22
WGK Germany: 1 · 1
Autoignition Temperature: 300 °C · 300 °C
TSCA: TSCA listed
HS Code: 29053990 · 29053990
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

This chemical does not meet GHS hazard criteria for 61.1% (11 of 18) of all reports.

H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 18 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 15-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23428

1,12-Dodecanediol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Aldrich MSDS] See 1-Dodecanol.

Hazard Classes and CategoriesAquatic Chronic 3 (33.3%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 1
tsca: TSCA listed
hs_code: 29053990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Autoignition Temperature: 300 °C
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,12-Dodecanediol: ACTIVE

Applications

Uses1,12-Dodecanediol is used in the polyester polyols for polyurethanes, coatings and inks, adhesives, lastomers, polyesters and co polyesters, polymer cross linkers, pharmaceutical intermediates, fragrances.