Chemical Properties of (4aS,7S,7aR)-4,7-Dimethyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1(4aH)-one (CAS 21651-62-7)

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3

InChI Key

ZDKZHVNKFOXMND-UHFFFAOYSA-N

Formula

C10H14O2

SMILES

CC1=COC(=O)C2C(C)CCC12

Molecular Weight¹

166.22

CAS

21651-62-7

Other Names

• (+)-(4aS,7S,7aR)-Nepetalactone
• (+)-cis,trans-Nepetalactone
• (4aS,7S,7aR)-nepetalactone
• 4a«alpha»,7«alpha»,7a«alpha»-Nepetalactone
• 4a«alpha»,7«beta»,7a«alpha»-Nepetalactone
• Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aS,7S,7aR)-
• Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, [4aS-(4a«alpha»,7«alpha»,7a«alpha»)]-
• Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7«alpha»-dimethyl-, (+)-
• Nepetalactone, cis-trans-
• cis-trans-Nepetalactone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• 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°	-77.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-366.34	kJ/mol	Joback Calculated Property
ΔfusH°	21.02	kJ/mol	Joback Calculated Property
ΔvapH°	47.60	kJ/mol	Joback Calculated Property
log10WS	-2.28		Crippen Calculated Property
logPoct/wat	2.109		Crippen Calculated Property
McVol	133.180	ml/mol	McGowan Calculated Property
Pc	2989.32	kPa	Joback Calculated Property
Inp	[1377.00; 1377.00]
Inp	1377.00		NIST
Inp	1377.00		NIST
Tboil	548.73	K	Joback Calculated Property
Tc	780.29	K	Joback Calculated Property
Tfus	331.61	K	Joback Calculated Property
Vc	0.498	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[339.65; 433.65]	J/mol×K	[548.73; 780.29]
Cp,gas	339.65	J/mol×K	548.73	Joback Calculated Property
Cp,gas	357.85	J/mol×K	587.32	Joback Calculated Property
Cp,gas	375.01	J/mol×K	625.92	Joback Calculated Property
Cp,gas	391.16	J/mol×K	664.51	Joback Calculated Property
Cp,gas	406.31	J/mol×K	703.10	Joback Calculated Property
Cp,gas	420.46	J/mol×K	741.70	Joback Calculated Property
Cp,gas	433.65	J/mol×K	780.29	Joback Calculated Property
ΔvapH	69.40	kJ/mol	298.15	Vapor p...

Similar Compounds

Find more compounds similar to (4aS,7S,7aR)-4,7-Dimethyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1(4aH)-one.

Sources

• Crippen Method
• Crippen Method
• Vapor pressure and enthalpy of vaporization of oil of catnip by correlation gas chromatography
• Joback Method
• McGowan Method
• NIST Webbook

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