3,3-BIS(HYDROXYMETHYL)HEPTANE supplier

Name
2-BUTYL-2-ETHYL-1,3-PROPANEDIOL
EINECS 204-111-7
CAS No. 115-84-4
Density 0.93 g/cm³
Solubility Soluble

Melting Point 41 - 44

Formula C9H20 O2

Boiling Point 262 C

Molecular Weight 160.257

Flash Point 137 C

Transport Information 190kgs

Appearance white crystalline solid

Safety Moderately toxic by skin contact. When heated to decomposition it emits acrid smoke and fumes.

Risk Codes 36/37/38

Molecular Structure

Hazard Symbols Xi

Synonyms 2-Butyl-2-ethyl-1,3-propanediol;2-Butyl-2-ethylpropanediol; 2-Ethyl-2-butyl-1,3-propanediol;3,3-Bis(hydroxymethyl)heptane; BEP; BEPD; DMH; NSC 406603; Nexcoat 700

PSA 40.46000

LogP 1.55760

Synthetic route

50-00-0
formaldehyd

123-05-7
d,l-2-ethylhexanal

115-84-4
2-butyl-2-ethylpropane-1,3-diol

Conditions

Conditions Yield

With potassium hydroxide

With potassium hydroxide In ethanol

With potassium hydroxide at 15 - 30℃;

596-76-9
ethyl-butyl-malonic acid diethyl ester

A

115-84-4
2-butyl-2-ethylpropane-1,3-diol

B

2-ethyl-2-hydroxymethyl-hexanoic acid ethyl ester

Conditions

Conditions Yield

With copper chromite; ethanol at 150℃; under 257428 Torr; Hydrogenation;

50-00-0
formaldehyd

123-05-7
d,l-2-ethylhexanal

alcoholic KOH

alcoholic KOH

115-84-4
2-butyl-2-ethylpropane-1,3-diol

...Expand

64-17-5
ethanol

596-76-9
ethyl-butyl-malonic acid diethyl ester

copper chromite

copper chromite

A

115-84-4
2-butyl-2-ethylpropane-1,3-diol

B

2-ethyl-2-hydroxymethyl-hexanoic acid ethyl ester

Conditions

Conditions Yield

at 150℃; under 257428 Torr; Hydrogenation;

...Expand

596-76-9
ethyl-butyl-malonic acid diethyl ester

A

115-84-4
2-butyl-2-ethylpropane-1,3-diol

B
2-hydroxymethyl-2-ethyl-caproic acid

2-hydroxymethyl-2-ethyl-caproic acid

Conditions

Conditions Yield

With copper chromite; ethanol at 150℃; under 250073 Torr; Hydrogenation;

formaline

formaline

123-05-7
d,l-2-ethylhexanal

115-84-4
2-butyl-2-ethylpropane-1,3-diol

Conditions

Conditions Yield

With sodium hydroxide In water for 6h; Aldol Condensation; Sodium hydroxide is added into reaction mixture continuously and incrementally;

597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde

115-84-4
2-butyl-2-ethylpropane-1,3-diol

2-(5-butyl-5-ethyl[1,3]dioxane-2-yl)-2-methylpropane-1-ol

Conditions

Conditions Yield

With nafion NR-50 In benzene Dean-Stark; 99%

112-79-8
Elaidic acid

115-84-4
2-butyl-2-ethylpropane-1,3-diol

C45H84O4

Conditions

Conditions Yield

toluene-4-sulfonic acid In toluene at 80 - 140℃; for 6h; Heating / reflux; 98%

115-84-4
2-butyl-2-ethylpropane-1,3-diol

36837-50-0
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propionate

3-[3-tert-butyl-4-(5-butyl-5-ethyl-1,3,2-dioxaphosphorinan-2-yloxy)-phenyl]-propionic acid methyl ester

Conditions

Conditions Yield

Stage #1: 2-butyl-2-ethylpropane-1,3-diol With phosphorus trichloride In toluene at 60℃; for 1.5h;
Stage #2: methyl 3-(3-tert-butyl-4-hydroxyphenyl)propionate With triethylamine In toluene at 80℃; for 2.5h; 94%

115-84-4
2-butyl-2-ethylpropane-1,3-diol

58479-61-1
tert-butylchlorodiphenylsilane

2-(tert-butyl-diphenyl-silanyloxymethyl)-2-ethyl-hexan-1-ol

Conditions

Conditions Yield

With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 9h; Substitution; 92%

115-84-4
2-butyl-2-ethylpropane-1,3-diol

106-96-7
propargyl bromide

3,3-bis((prop-2-yn-1-yloxy)methyl)heptane

Conditions

Conditions Yield

With tetra-(n-butyl)ammonium iodide; potassium hydroxide In tetrahydrofuran; toluene at 70℃; for 24h; 88%

51792-34-8
2,3-dimethoxythiophene

115-84-4
2-butyl-2-ethylpropane-1,3-diol

3-butyl-3-ethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

Conditions

Conditions Yield

With toluene-4-sulfonic acid In toluene at 110℃; for 24h; 80%

115-84-4
2-butyl-2-ethylpropane-1,3-diol

541-41-3
chloroformic acid ethyl ester

40998-16-1
2-butyl-2-ethyltrimethylene carbonate

Conditions

Conditions Yield

Stage #1: 2-butyl-2-ethylpropane-1,3-diol With triethylamine In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere;
Stage #2: chloroformic acid ethyl ester In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere; 73%

934371-86-5
3-(3-tert-butyl-4-hydroxy-phenyl)-propionic acid 6-[3-(3-tert-butyl-4-hydroxy-phenyl)-propionyloxy]-hexyl ester

115-84-4
2-butyl-2-ethylpropane-1,3-diol

4-[3-tert-butyl-4-(5-butyl-5-ethyl-[1,3,2]dioxaphosphinan-2-yloxy)-phenyl]-butyric acid 6-{3-[3-tert-butyl-4-(5-butyl-5-ethyl-[1,3,2]dioxaphosphinan-2-yloxy)-phenyl]-propionyloxy}-hexyl ester

Conditions

Conditions Yield

Stage #1: 2-butyl-2-ethylpropane-1,3-diol With phosphorus trichloride In toluene at 60℃; for 1.25h;
Stage #2: 3-(3-tert-butyl-4-hydroxy-phenyl)-propionic acid 6-[3-(3-tert-butyl-4-hydroxy-phenyl)-propionyloxy]-hexyl ester With triethylamine In toluene at 80℃; for 2.25h; 59%

623-73-4
diazoacetic acid ethyl ester

115-84-4
2-butyl-2-ethylpropane-1,3-diol

108444-74-2
diethyl 5-butyl-5-ethyl-3,7-dioxaazelaate

Conditions

Conditions Yield

With boron trifluoride diethyl etherate In dichloromethane 1.) r.t., 1 h, 2.) 45 deg C, 1.5 h; 58.6%

75-44-5
phosgene

115-84-4
2-butyl-2-ethylpropane-1,3-diol

40998-16-1
2-butyl-2-ethyltrimethylene carbonate

Conditions

Conditions Yield

With antipyrine; chloroform; toluene

75-44-5
phosgene

115-84-4
2-butyl-2-ethylpropane-1,3-diol

1471-51-8
4-ethyl-4-butyl-2,6-dioxa-heptanedioic acid diamide

Conditions

Conditions Yield

With antipyrine; chloroform; toluene und Behandeln der Reaktionsloesung mit Ammoniak;

(i), (ii) aq. NH3; Multistep reaction;

108-05-4
vinyl acetate

115-84-4
2-butyl-2-ethylpropane-1,3-diol

707-30-2
5-ethyl-5-butyl-2-methyl-[1,3]dioxane

Conditions

Conditions Yield

With methanol; boron trifluoride; mercury(II) oxide

79-41-4
poly(methacrylic acid)

115-84-4
2-butyl-2-ethylpropane-1,3-diol

15422-98-7
3,3-bis-methacryloyloxymethyl-heptane

Conditions

Conditions Yield

With sulfuric acid; benzene

115-84-4
2-butyl-2-ethylpropane-1,3-diol

112-05-0
nonanoic acid

1637-17-8
3,3-bis-nonanoyloxymethyl-heptane

Conditions

Conditions Yield

With toluene; benzenesulfonic acid unter Entfernen des entstehenden Wassers;

115-84-4
2-butyl-2-ethylpropane-1,3-diol

10601-80-6
ethyl 3,3-diethoxypropanoate

86310-74-9
(5-ethyl-5-butyl-[1,3]dioxan-2-yl)-acetic acid ethyl ester

Conditions

Conditions Yield

With sodium hydrogen sulfate Entfernen des entstehenden Aethanols;

115-84-4
2-butyl-2-ethylpropane-1,3-diol

855952-10-2
3,3-bis-bromomethyl-heptane

Conditions

Conditions Yield

With phosphorus tribromide at 70℃;

115-84-4
2-butyl-2-ethylpropane-1,3-diol

544-63-8
n-tetradecanoic acid

122218-25-1
3,3-bis-myristoyloxymethyl-heptane

Conditions

Conditions Yield

With toluene; benzenesulfonic acid unter Entfernen des entstehenden Wassers;

115-84-4
2-butyl-2-ethylpropane-1,3-diol

98-09-9
benzenesulfonyl chloride

3,3-bis-benzenesulfonyloxymethyl-heptane

115-84-4
2-butyl-2-ethylpropane-1,3-diol

57-11-4
stearic acid

121255-47-8
3,3-bis-stearoyloxymethyl-heptane

Conditions

Conditions Yield

With toluene; benzenesulfonic acid

115-84-4
2-butyl-2-ethylpropane-1,3-diol

21992-81-4
2-bromo-5-butyl-5-ethyl-[1,3,2]dioxaphosphinane

Conditions

Conditions Yield

With phosphorus tribromide In dichloromethane

75-44-5
phosgene

115-84-4
2-butyl-2-ethylpropane-1,3-diol

124-40-3
dimethyl amine

97497-30-8
N.N.N'.N'-Tetramethyl-2-aethyl-2-butyl-propandiol-(1.3)-dicarbamat

Conditions

Conditions Yield

(i) PhNMe2, (ii) /BRN= 605257/; Multistep reaction;

...Expand

75-44-5
phosgene

115-84-4
2-butyl-2-ethylpropane-1,3-diol

75-31-0
isopropylamine

98308-96-4
N,N'-Diisopropyl-2-ethyl-2-butyl-propandiol-(1.3)-dicarbamat

Conditions

Conditions Yield

(i) PhNMe2, (ii) /BRN= 605259/; Multistep reaction;

...Expand

115-84-4
2-butyl-2-ethylpropane-1,3-diol

75-78-5
dimethylsilicon dichloride

18002-55-6
5-butyl-5-ethyl-2,2-dimethyl-[1,3,2]dioxasilinane

Conditions

Conditions Yield

With triethylamine

75-44-5
phosgene

115-84-4
2-butyl-2-ethylpropane-1,3-diol

74-89-5
methylamine

96900-97-9
N,N'-Dimethyl-2-aethyl-2-butyl-propandiol-(1.3)-dicarbamat

Conditions

Conditions Yield

(i) PhNMe2, (ii) /BRN= 741851/; Multistep reaction;

...Expand

115-84-4
2-butyl-2-ethylpropane-1,3-diol

7789-60-8
phosphorus tribromide

855952-10-2
3,3-bis-bromomethyl-heptane

Conditions

Conditions Yield

at 70℃;

3,3-BIS(HYDROXYMETHYL)HEPTANE Chemical Properties

MF: C₉H₂₀O2
MW: 160.25
EINECS: 204-111-7
Density: 0.93 g/cm³
Flash Point: 110.8 °C
Index of Refraction: 1.455
Melting Point: 41-44 °C(lit.)
Appearance:white crystalline powder
Enthalpy of Vaporization: 58.04 kJ/mol
Boiling Point: 262 °C at 760 mmHg
Vapour Pressure: 0.00159 mmHg at 25°C
Synonyms:2-Ethyl-2-(hydroxymethyl)-1-hexanol ; 2-Ethyl-2-butyl-1,3-propanediole ; 2-Butyl-2-ethyl-1,3-propanediol ; 3,3-Bis(hydroxymethyl)heptane ; 2-Butyl-2-ethyl-3-propanediol ; 2-Butyl-2-ethyl-propane-1,3-diol
Following is the molecular structure of 3,3-Bis(hydroxymethyl)heptane (CAS NO.115-84-4):

3,3-BIS(HYDROXYMETHYL)HEPTANE Uses

3,3-Bis(hydroxymethyl)heptane (CAS NO.115-84-4) is an additive type flame retardant, mainly used for PBT, and ABS / PC polymer alloy has good melt flow rate and higher flame retardant efficiency.

3,3-BIS(HYDROXYMETHYL)HEPTANE Toxicity Data With Reference

1.
orl-rat LD50:5040 mg/kg
    34ZIAG    Toxicology of Drugs and Chemicals ,Deichmann, W.B.,New York, NY.: Academic Press, Inc.,1969,731.

2.
skn-rbt LD50:3810 mg/kg
    34ZIAG    Toxicology of Drugs and Chemicals ,Deichmann, W.B.,New York, NY.: Academic Press, Inc.,1969,731.

3,3-BIS(HYDROXYMETHYL)HEPTANE Consensus Reports

Reported in EPA TSCA Inventory.

3,3-BIS(HYDROXYMETHYL)HEPTANE Safety Profile

Moderately toxic by skin contact. When heated to decomposition it emits acrid smoke and fumes.
Safety Information of 3,3-Bis(hydroxymethyl)heptane (CAS NO.115-84-4):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39: Wear suitable gloves and eye/face protection.
WGK Germany: 1
RTECS: TY3605000

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Conditions	Yield
With potassium hydroxide
With potassium hydroxide In ethanol
With potassium hydroxide at 15 - 30℃;

Conditions	Yield
With antipyrine; chloroform; toluene und Behandeln der Reaktionsloesung mit Ammoniak;
(i), (ii) aq. NH3; Multistep reaction;

1.		orl-rat LD50:5040 mg/kg		34ZIAG Toxicology of Drugs and Chemicals ,Deichmann, W.B.,New York, NY.: Academic Press, Inc.,1969,731.
2.		skn-rbt LD50:3810 mg/kg		34ZIAG Toxicology of Drugs and Chemicals ,Deichmann, W.B.,New York, NY.: Academic Press, Inc.,1969,731.

Product Name

2-BUTYL-2-ETHYL-1,3-PROPANEDIOL

Synthetic route

3,3-BIS(HYDROXYMETHYL)HEPTANE Chemical Properties

3,3-BIS(HYDROXYMETHYL)HEPTANE Uses

3,3-BIS(HYDROXYMETHYL)HEPTANE Toxicity Data With Reference

3,3-BIS(HYDROXYMETHYL)HEPTANE Consensus Reports

3,3-BIS(HYDROXYMETHYL)HEPTANE Safety Profile

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