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4948-28-1

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Basic Information
CAS No.: 4948-28-1
Name: (1RS,2RS,5RS)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-OL
Article Data: 7
Molecular Structure:
Molecular Structure of 4948-28-1 ((1RS,2RS,5RS)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-OL)
Formula: C10H18 O
Molecular Weight: 154.252
Synonyms: 2-Pinanol,cis- (8CI); Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, (1a,2a,5a)-; Pinan-2a-ol;cis-2-Pinanol
EINECS: 225-591-4
Density: 0.969 g/cm3
Melting Point: 68-71 °C
Boiling Point: 203.1 °C at 760 mmHg
Flash Point: 80.8 °C
Hazard Symbols: HarmfulXn
Risk Codes: 21/22-36/37/38
Safety: 26-36/37
Transport Information: UN 1325 4
PSA: 20.23000
LogP: 2.19350
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Chemistry

Molecular Structure of cis-2-Pinanol (CAS NO. 4948-28-1):

EINECS: 225-591-4
IUPAC Name: 2,7,7-Trimethylbicyclo[3.1.1]heptan-2-ol 
Molecular Formula: C10H18O
Molecular Weight: 154.249320 g/mol
XLogP3-AA: 2.1
H-Bond Donor: 1
H-Bond Acceptor: 1
Canonical SMILES: CC1(C2CCC(C1C2)(C)O)C
InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
InChIKey: YYWZKGZIIKPPJZ-UHFFFAOYSA-N
Index of Refraction: 1.488
Molar Refractivity: 45.85 cm3
Molar Volume: 159 cm3
Surface Tension: 33.4 dyne/cm
Density: 0.969 g/cm3
Flash Point: 80.8 °C
Enthalpy of Vaporization: 51.11 kJ/mol
Boiling Point: 203.1 °C at 760 mmHg
Vapour Pressure: 0.0684 mmHg at 25 °C
Melting Point: 68-71 °C
Water Solubility: 863.1 mg/L at 25 °C

Toxicity Data With Reference

1.    

orl-rat LD50:2050 mg/kg

     FCTOD7    Food and Chemical Toxicology. 30 (1992),107S.
2.    

skn-rbt LD50:>5 g/kg

     FCTOD7    Food and Chemical Toxicology. 30 (1992),107S.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Safety Information of cis-2-Pinanol (CAS NO. 4948-28-1):
Hazard Codes: Xn Harmful
Risk Statements: 21/22-36/37/38
R21/22:Harmful in contact with skin and if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 26-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37:Wear suitable protective clothing and gloves
RIDADR: UN 1325 4.1/PG 2
WGK Germany: 2
RTECS: DT5080000
Moderately toxic by ingestion. Low toxicity by skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

  cis-2-Pinanol with cas registry number of 4948-28-1 is also known as 2-Pinanol, cis- ; (1-alpha,2-alpha,5-alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol ; (1alpha,2alpha,5alpha)-2,2,6-Trimethylbicyclo(3.1.1)heptan-2-ol2-Pinanol, cis- (8CI) ; 2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol, (1alpha,2alpha,5alpha)- ; Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1-alpha,2-alpha,5-alpha)- ; Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel- ; Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1alpha,2alpha,5alpha)- ; Caswell No. 663L ; Pinan-2-alpha-ol .