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| CAS No.: | 91-04-3 |
|---|---|
| Name: | 2,6-Bis(hydroxymethyl)-p-cresol |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C9H12 O3 |
| Molecular Weight: | 168.192 |
| Synonyms: | a1,a3-Mesitylenediol,2-hydroxy- (6CI,7CI,8CI); 2,6-Bis(hydroxymethyl)-4-methylphenol;2,6-Bis(hydroxymethyl)-p-cresol; 2,6-Di(hydroxymethyl)-p-cresol;2,6-Dimethylol-4-methylphenol; 2,6-Dimethylol-p-cresol;2-Hydroxy-5-methyl-1,3-benzenedimethanol;4-Methyl-2,6-bis(hydroxymethyl)phenol; DML-PC; NSC 15838; a1,a3,2-Trihydroxymesitylene |
| EINECS: | 202-036-4 |
| Density: | 1.276 g/cm3 |
| Melting Point: | 128-130 ºC |
| Boiling Point: | 333.3 °C at 760 mmHg |
| Flash Point: | 166.1 °C |
| Appearance: | light pink crystalline powder |
| Hazard Symbols: |
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| Risk Codes: | R36/37/38 |
| Safety: | Moderately toxic by parenteral routes. When heated to decomposition it emits acrid smoke and irritating vapors. |
| PSA: | 60.69000 |
| LogP: | 0.68520 |
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Chemistry
Molecular Structure of 3,5-Bis(hydroxymethyl)-p-cresol (CAS NO.91-04-3):
EINECS: 202-036-4
IUPAC Name: 2,6-Bis(hydroxymethyl)-4-methylphenol
Molecular Formula: C9H12O3
Molecular Weight: 168.189780 g/mol
XLogP3-AA: 0.7
H-Bond Donor: 3
H-Bond Acceptor: 3
Canonical SMILES: CC1=CC(=C(C(=C1)CO)O)CO
InChI: InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
InChIKey: KUMMBDBTERQYCG-UHFFFAOYSA-N
Index of Refraction: 1.612
Molar Refractivity: 45.86 cm3
Molar Volume: 131.7 cm3
Surface Tension: 60.1 dyne/cm
Density: 1.276 g/cm3
Flash Point: 166.1 °C
Enthalpy of Vaporization: 60.81 kJ/mol
Boiling Point: 333.3 °C at 760 mmHg
Vapour Pressure: 5.48E-05 mmHg at 25 °C
Melting Point: 128-130 °C(lit.)
Water Solubility: 6.887e+004 mg/L at 25 °C
BRN: 1240237
Toxicity Data With Reference
| 1. | par-frg LDLo:1250 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 26 (1926),123. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of 3,5-Bis(hydroxymethyl)-p-cresol (CAS NO.91-04-3):
Hazard Codes: Xi 
Hazard Note: 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: 3
RTECS: CZ6440000
Moderately toxic by parenteral routes. When heated to decomposition it emits acrid smoke and irritating vapors.
Specification
3,5-Bis(hydroxymethyl)-p-cresol with CAS registry number of 91-04-3 is yellow-brown - brown crystalline powder. It is incompatible with strong oxidizing agents, acids, acid chlorides, acid anhydrides. When heated to decomposition, it yields Carbon monoxide , Carbon dioxide . 3,5-Bis(hydroxymethyl)-p-cresol is also known as 2,6-Bis(hydroxymethyl)-4-methylphenol ; 2,6-Bis(hydroxymethyl)-p-cresol ; 2,6-Di(hydroxymethyl)-p-cresol ; 2,6-Dimethylol-4-methylphenol ; 2,6-Dimethylol-p-cresol ; 2-Hydroxy-5-methyl-1,3-benzenedimethanol ; 4-06-00-07411 (Beilstein Handbook Reference) ; NSC 15838 ; alpha(sup 1),alpha(sup 3),2-Trihydroxymesitylene ; alpha1,alpha,2-Trihydroxymesitylene ; 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- ; alpha(sup 1),alpha(sup 3)-Mesitylenediol, 2-hydroxy- (7CI,8CI) ; alpha1,alpha3-Mesitylenediol, 2-hydroxy- (8CI) .