Hexaglycerine(CAS No. 77-99-6)

Hexaglycerine C6H14O3 (cas 77-99-6) Molecular Structure

77-99-6 Structure

Identification and Related Records

【Name】
Hexaglycerine
【CAS Registry number】
77-99-6
【Synonyms】
2,2'-dihydroxymethyl-1-butanol
2,2-bis(hydroxymethyl)-1-butanol
2-ethyl-2-(hydroxymethyl)-1,3-propanediol
1,1,1-tris(hydroxymethyl)propane
【EINECS(EC#)】
201-074-9
【Molecular Formula】
C6H14O3 (Products with the same molecular formula)
【Molecular Weight】
134.17
【Inchi】
InChI=1/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
【InChIKey】
ZJCCRDAZUWHFQH-UHFFFAOYSA-N
【Canonical SMILES】
CCC(CO)(CO)CO
【MOL File】
77-99-6.mol

Chemical and Physical Properties

【Appearance】
crystalline flakes
【Density】
1.176
【Melting Point】
56-60℃
【Boiling Point】
159-161℃ (2 mmHg)
【Vapour】
<1 mm Hg ( 20 °C)
【Refractive Index】
1.484?
【Flash Point】
172℃
【Water】
soluble
【Solubilities】
0.1 g/mL in water
【Color/Form】
WHITE POWDER OR PLATES
COLORLESS CRYSTALS
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29054100
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Spectral properties】
IR: 18479 (Sadtler Research Laboratories IR Grating Collection)
NMR: 6080 (Sadtler Research Laboratories Spectral Collection)
MASS: 659 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:134.17356 [g/mol]
Molecular Formula:C6H14O3
XLogP3-AA:-0.8
H-Bond Donor:3
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:134.094294
MonoIsotopic Mass:134.094294
Topological Polar Surface Area:60.7
Heavy Atom Count:9
Formal Charge:0
Complexity:60.4
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:3
Feature 3D Hydrophobe Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:14

Safety and Handling

【Safety Statements 】
S24/25
【Safety】

Safety Statements: 22-24/25?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.
WGK Germany: 1
RTECS: TY6470000
HS Code: 29054100
Mildly toxic by ingestion. A combustible liquid. When heated to decomposition it emits acrid smoke and irritating vapors.

【PackingGroup 】
Z01
【Transport】
无资料?
【Specification】

?Hexaglycerine (CAS NO.77-99-6) is also named as 1,1,1-Tri(hydroxymethyl)propane ; 1,1,1-Trimethylolpropane ; 1,1,1-Tris(hydroxymethyl)propane ; 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)- ; 2,2-Bis(hydroxymethyl)-1-butanol ; 2-Ethyl-2-(hydroxymethyl)propanediol ; 4-01-00-02786 (Beilstein Handbook Reference) ; AI3-24124 ; BRN 1698309 ; Ethriol ; Ethyltrimethylolmethane ; Etriol ; Ettriol ; HSDB 5218 ; Hexaglycerol ; Methanol, (propanetriyl)tris- ; NSC 3576 ; Propane, 1,1,1-tris(hydroxymethyl)- ; TMP ; TMP (VAN) ; TMP (alcohol) ; Tri(hydroxymethyl)propane ; Trimethylolpropane ; Tris(hydroxymethyl)propane ; UNII-090GDF4HBD . Hexaglycerine (CAS NO.77-99-6) is crystalline flakes. It is soluble in water, lower alcohol, glycerin, N, N-dimethylformamide, some soluble in acetone, ethyl acetate, slightly soluble in carbon tetrachloride, ether and chloroform, but insoluble in aliphatic hydrocarbons, Aromatic hydrocarbons and chlorinated hydrocarbons .

【Report】

Reported in EPA TSCA Inventory.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

ALDOL CONDENSATION OF N-BUTYRALDEHYDE WITH EXCESS FORMALDEHYDE IN THE PRESENCE OF A BASE CATALYST, EG, SODIUM HYDROXIDE
U.S. Exports

(1979) ND
(1981) ND
U.S. Imports

(1979) ND
(1981) ND
U.S. Production

(1979) 1.68X10+10 GRAMS (ESTIMATE)
(1981) 1.62X10+10 GRAMS (ESTIMATE)
【Usage】

Conditioning agent, manufacture of varnishes, alkylated resins, synthetic drying oils, urethane foams & coatings, silicone lube oils, lactone plasticizers, textile finishes, surfactants, epoxidation products.

Supplier Location

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Zouping Mingxing Chemical Co.,Ltd.
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Raw materials
Preparation Products

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