Chemical Properties of Butanoic acid, 3-hexenyl ester, (Z)- (CAS 16491-36-4)

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-

InChI Key

ZCHOPXVYTWUHDS-WAYWQWQTSA-N

Formula

C10H18O2

SMILES

CCC=CCCOC(=O)CCC

Molecular Weight¹

170.25

CAS

16491-36-4

Other Names

• (3Z)-3-Hexenyl butyrate
• (Z)-3-Hexen-1-ol, butanoate
• (Z)-3-Hexen-1-yl butanoate
• (Z)-3-Hexenyl butyrate
• (Z)-3-hexen-1-yl butyrate
• (Z)-3-hexenyl butanoate
• (Z)-Hex-3-enyl butanoate
• (Z)-Hex-3-enyl butyrate
• 3(Z)-Hexenyl butanoate
• 3-Hexen-1-ol, butanoate, (Z)-
• Butanoic acid, (Z)-3-hexenyl ester
• Butyric acid, 3-hexenyl ester, (Z)-
• Hex-3(Z)-enyl butanoate
• Hexenyl butanoate (3Z)
• cis-3-Hexen-1-yl butyrate
• cis-3-Hexenyl butanoate
• cis-3-Hexenyl n-butyrate
• cis-3-hexenyl butyrate
• cis-Butyric acid, 3-hexenyl ester
• cis-Hex-3-enyl butanoate
• cis-Hex-3-enyl butyrate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-120.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-377.31	kJ/mol	Joback Calculated Property
ΔfusH°	24.64	kJ/mol	Joback Calculated Property
ΔvapH°	46.97	kJ/mol	Joback Calculated Property
log10WS	-2.72		Crippen Calculated Property
logPoct/wat	2.686		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Pc	2311.39	kPa	Joback Calculated Property
Inp	[1150.00; 1212.00]
Inp	1170.00		NIST
Inp	Outlier 1150.00		NIST
Inp	1170.00		NIST
Inp	1174.00		NIST
Inp	1154.00		NIST
Inp	1170.00		NIST
Inp	1173.00		NIST
Inp	1169.00		NIST
Inp	1170.00		NIST
Inp	1165.00		NIST
Inp	1186.40		NIST
Inp	1186.00		NIST
Inp	1187.00		NIST
Inp	Outlier 1211.00		NIST
Inp	1187.00		NIST
Inp	1187.00		NIST
Inp	1188.00		NIST
Inp	1166.00		NIST
Inp	1167.30		NIST
Inp	1165.00		NIST
Inp	1166.00		NIST
Inp	1169.00		NIST
Inp	1187.00		NIST
Inp	1170.40		NIST
Inp	1183.00		NIST
Inp	1166.00		NIST
Inp	1167.00		NIST
Inp	1155.00		NIST
Inp	1182.90		NIST
Inp	1184.00		NIST
Inp	1176.00		NIST
Inp	1186.00		NIST
Inp	1185.00		NIST
Inp	1187.00		NIST
Inp	1189.00		NIST
Inp	1187.00		NIST
Inp	1187.00		NIST
Inp	Outlier 1212.00		NIST
Inp	1173.00		NIST
Inp	1186.00		NIST
Inp	1188.00		NIST
Inp	1159.00		NIST
Inp	1179.00		NIST
Inp	1178.00		NIST
Inp	1189.00		NIST
Inp	1187.00		NIST
Inp	1166.00		NIST
Inp	1176.00		NIST
Inp	1162.00		NIST
Inp	1163.00		NIST
Inp	1166.00		NIST
Inp	1167.00		NIST
Inp	1167.00		NIST
Inp	1167.00		NIST
Inp	1167.00		NIST
Inp	1167.00		NIST
Inp	1184.00		NIST
Inp	1193.00		NIST
Inp	1187.00		NIST
Inp	1163.00		NIST
Inp	1189.00		NIST
Inp	1187.00		NIST
Inp	1170.00		NIST
Inp	1167.00		NIST
Inp	1184.00		NIST
Inp	1186.00		NIST
Inp	1167.00		NIST
Inp	1166.00		NIST
Inp	1168.00		NIST
Inp	1178.00		NIST
Inp	1170.00		NIST
Inp	1184.00		NIST
Inp	1187.00		NIST
Inp	1167.00		NIST
I	[1429.00; 1485.00]
I	1459.00		NIST
I	1466.00		NIST
I	1464.00		NIST
I	1466.00		NIST
I	1464.00		NIST
I	1464.00		NIST
I	1452.00		NIST
I	1448.00		NIST
I	1448.00		NIST
I	1448.00		NIST
I	1473.00		NIST
I	1450.00		NIST
I	1451.00		NIST
I	Outlier 1485.00		NIST
I	1447.00		NIST
I	1460.00		NIST
I	1461.00		NIST
I	1451.00		NIST
I	1459.00		NIST
I	Outlier 1429.00		NIST
I	1456.00		NIST
I	1459.00		NIST
I	1456.00		NIST
I	1454.00		NIST
I	1448.00		NIST
I	1453.00		NIST
I	1448.00		NIST
I	1453.00		NIST
I	1471.00		NIST
I	1450.00		NIST
I	1459.00		NIST
I	1464.00		NIST
Tboil	508.65	K	Joback Calculated Property
Tc	688.43	K	Joback Calculated Property
Tfus	269.54	K	Joback Calculated Property
Vc	0.600	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.74; 425.13]	J/mol×K	[508.65; 688.43]
Cp,gas	350.74	J/mol×K	508.65	Joback Calculated Property
Cp,gas	364.56	J/mol×K	538.61	Joback Calculated Property
Cp,gas	377.79	J/mol×K	568.58	Joback Calculated Property
Cp,gas	390.44	J/mol×K	598.54	Joback Calculated Property
Cp,gas	402.54	J/mol×K	628.50	Joback Calculated Property
Cp,gas	414.10	J/mol×K	658.47	Joback Calculated Property
Cp,gas	425.13	J/mol×K	688.43	Joback Calculated Property
η	[0.0001880; 0.0030444]	Pa×s	[269.54; 508.65]
η	0.0030444	Pa×s	269.54	Joback Calculated Property
η	0.0014196	Pa×s	309.39	Joback Calculated Property
η	0.0007878	Pa×s	349.24	Joback Calculated Property
η	0.0004933	Pa×s	389.10	Joback Calculated Property
η	0.0003369	Pa×s	428.95	Joback Calculated Property
η	0.0002455	Pa×s	468.80	Joback Calculated Property
η	0.0001880	Pa×s	508.65	Joback Calculated Property
ΔvapH	59.90	kJ/mol	298.15	Vapor p...

Similar Compounds

Find more compounds similar to Butanoic acid, 3-hexenyl ester, (Z)-.

Sources

• Crippen Method
• Crippen Method
• Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
• Joback Method
• McGowan Method
• NIST Webbook

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