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- Double-bond stereo

(3Z)-Hex-3-en-1-ol

ChemSpider ID: 21105914
Molecular Formula: C₆H₁₂O
Average mass: 100.158897 Da
Monoisotopic mass: 100.088814 Da
Systematic name

(3Z)-3-Hexen-1-ol
SMILES and InChIs

SMILES:

CC/C=C\CCO Copied

Std. InChI:

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- Copied

Std. InChIKey:

UFLHIIWVXFIJGU-ARJAWSKDSA-N Copied
Cite this record
CSID:21105914, http://www.chemspider.com/Chemical-Structure.21105914.html (accessed 09:37, Apr 24, 2014) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(3Z)-Hex-3-en-1-ol

(3Z)-3-Hexen-1-ol [ACD/IUPAC Name]

(3Z)-3-Hexen-1-ol [German] [ACD/IUPAC Name]

(3Z)-3-Hexén-1-ol [French] [ACD/IUPAC Name]

(Z)-hex-3-en-1-ol

3-Hexen-1-ol [ACD/IUPAC Name]

3-Hexen-1-ol, (3Z)- [ACD/Index Name]

3-Hexen-1-ol, (Z)-

3-Hexen-1-ol, cis-

928-96-1 [RN]

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

CHEBI:28857 [DBID]

53056_FLUKA [DBID]

bmse000369 [DBID]

H12900_ALDRICH [DBID]

W256307_ALDRICH [DBID]

W256323_ALDRICH [DBID]

Properties

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Boiling Point:

156-157 °C Alfa Aesar A10313

156 °C Food and Agriculture Organization of the United Nations (Z)-Hex-3-enol

156-157 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HE/cis-3-hexen-1-ol.html

60-61 °C / 12 mm (191.1045-192.4616 °C / 760 mmHg) Alfa Aesar [L10541]

Experimental Flash Point:

44 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HE/cis-3-hexen-1-ol.html

58 °C Alfa Aesar [L10541]

Experimental Gravity:

0.845 g/mL Alfa Aesar [L10541]

20 g/mL Merck Millipore 820642, 3471

Experimental Refraction Index:

1.44 Alfa Aesar A10313

1.439-1.441 Food and Agriculture Organization of the United Nations (Z)-Hex-3-enol

Miscellaneous

Appearance:

colourless liquid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HE/cis-3-hexen-1-ol.html

colourless liquid with a powerful, grassy-green odour Food and Agriculture Organization of the United Nations (Z)-Hex-3-enol

Stability:

Stable. Substances to be avoided include strong oxidizing agents and strong acids. Flammable. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HE/cis-3-hexen-1-ol.html

Toxicity:

ORL-RAT LD50 4700 mg kg-1, IPR-RAT LD50 600 mg kg-1, ORL-MUS LD50 7000 mg kg-1, IPR-MUS LD50 400 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HE/cis-3-hexen-1-ol.html

Safety:

26 Alfa Aesar [L10541]

36 Alfa Aesar [L10541]

DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A10313

Safety glasses. Suitable ventilation. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HE/cis-3-hexen-1-ol.html

Gas Chromatography

Retention Index (Kovats):

868 (estimated with error: 41) NIST Spectra mainlib_114154, replib_150419, replib_1065, replib_233688

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.61±0.20	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.61	ACD/LogD (pH 7.4):	1.61
ACD/BCF (pH 5.5):	9.89	ACD/BCF (pH 7.4):	9.89
ACD/KOC (pH 5.5):	179.47	ACD/KOC (pH 7.4):	179.47
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.443	Molar Refractivity:	31.4±0.3 cm³
Molar Volume:	118.7±3.0 cm³	Polarizability:	12.5±0.5 10^-24cm³
Surface Tension:	28.7±3.0 dyne/cm	Density:	0.8±0.1 g/cm³
Flash Point:	44.444 °C	Enthalpy of Vaporization:	45.8±6.0 kJ/mol
Boiling Point:	156.499 °C at 760 mmHg	Vapour Pressure:	1.0±0.6 mmHg at 25°C

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