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Basic Information
CAS No.: 918-85-4
Name: 3-METHYL-1-PENTEN-3-OL
Molecular Structure:
Molecular Structure of 918-85-4 (3-METHYL-1-PENTEN-3-OL)
Formula: C6H12 O
Molecular Weight: 100.161
Synonyms: (?à)-3-Methylpent-1-en-3-ol;1-Ethyl-1-methylallyl alcohol; 3-Hydroxy-3-methyl-1-pentene;3-Methyl-1-penten-3-ol; 3-Methyl-1-pentene-3-ol; Methylethylvinylcarbinol; NSC128156
Density: 0.833g/cm3
Melting Point: 22.55°C (estimate)
Boiling Point: 115.9°Cat760mmHg
Flash Point: 26°C
Solubility: Not miscible or difficult to mix in water. Soluble in alcohol.
Hazard Symbols:
Risk Codes: 10-22
Safety: Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 20.23000
LogP: 1.33340
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Chemistry

Molecule structure of 3-Methyl-1-penten-3-ol (CAS NO.918-85-4) :

IUPAC Name: 3-methylpent-1-en-3-ol 
Molecular Weight: 100.15888 g/mol
Molecular Formula: C6H12O 
Density: 0.833 g/cm3 
Boiling Point: 115.9 °C at 760 mmHg 
Flash Point: 26 °C
Index of Refraction: 1.43
Molar Refractivity: 31.07 cm3
Molar Volume: 120.2 cm3
Polarizability: 12.31*10-24 cm3
Surface Tension: 26 dyne/cm 
Enthalpy of Vaporization: 41.29 kJ/mol
Vapour Pressure: 9.36 mmHg at 25 °C
XLogP3-AA: 1.3
H-Bond Donor: 1
H-Bond Acceptor: 1
Rotatable Bond Count: 2
Exact Mass: 100.088815
MonoIsotopic Mass: 100.088815
Topological Polar Surface Area: 20.2
Heavy Atom Count: 7
Complexity: 68.6
Canonical SMILES: CCC(C)(C=C)O
InChI: InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
InChIKey: HFYAEUXHCMTPOL-UHFFFAOYSA-N
EINECS: 213-044-2
Product Categories of 3-Methyl-1-penten-3-ol (CAS NO.918-85-4) : Acyclic;Alkenes;Organic Building Blocks

Toxicity Data With Reference

1.    

orl-rat LD50:700 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 115 (1955),230.
2.    

orl-mus LD50:1152 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 4 (1954),477.
3.    

scu-mus LD50:1160 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 5 (1955),161.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: HarmfulXn
Risk Statements: 10-22
R10: Flammable 
R22: Harmful if swallowed
Safety Statements: 16-36 
S16: Keep away from sources of ignition 
S36: Wear suitable protective clothing
RIDADR: UN 1987 3/PG 3
WGK Germany: 3
RTECS: SB3495000
HazardClass: 3
PackingGroup: III

Specification

 3-Methyl-1-penten-3-ol (CAS NO.918-85-4) is also called 3-Methyl-penten-(1)-ol-(3) ; 3-Methyl-penten-(1)-ol-(3) ; German] ; 4-01-00-02147 (Beilstein Handbook Reference) ; AI3-25136 ; BRN 1361621 ; Ethylbutenol ; Methylethylvinylcarbinol ; NSC 128156 .