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Name	3,3-BIS(HYDROXYMETHYL)HEPTANE	EINECS	204-111-7
CAS No.	115-84-4	Density	0.93 g/cm³
PSA	40.46000	LogP	1.55760
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

3,3-BIS(HYDROXYMETHYL)HEPTANE 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

: 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;

: 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%

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 Irritant
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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