Chemical Properties of 1-Butanol, 3-methyl-, acetate (CAS 123-92-2)

1-Butanol, 3-methyl-, acetate

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InChI
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
InChI Key
MLFHJEHSLIIPHL-UHFFFAOYSA-N
Formula
C7H14O2
SMILES
CC(=O)OCCC(C)C
Molecular Weight1
130.18
CAS
123-92-2
Other Names
  • 1-Butanol, 3-methyl-, 1-acetate
  • 2-Methylbutyl ethanoate
  • 3-METHYLBUTYL ACETATE
  • 3-METHYLBUTYL ESTER ACETIC ACID
  • 3-Methyl butyl ester acetic acid
  • 3-Methyl-1-butanol acetate
  • 3-Methyl-1-butanyl acetate
  • 3-Methyl-1-butyl acetate
  • 3-Methylbutyl ester of acetic acid
  • 3-Methylbutyl ethanoate
  • 3-methyl-1-butyl acetate (isoamyl acetate)
  • 3-methyl-but-1-yl acetate
  • Acetic acid, 3-methylbutyl ester
  • Acetic acid, isoamyl ester
  • Acetic acid, isopentyl ester
  • Amyl acetate ester
  • Amyl acetate, common
  • Banana oil
  • CH3C(O)O(CH2)2CH(CH3)2
  • ISOAMYL ACETATE
  • Isoamyl ethanoate
  • Isoamylester kyseliny octove
  • Isopentyl acetate
  • Isopentyl alcohol, acetate
  • Isopentyl alcohol, acetate pear oil
  • Isopentyl ester acetic acid
  • Isopentyl ethanoate
  • Jargonelle pear essence
  • NSC 9260
  • Pear oil
  • i-Amyl acetate
  • «beta»-Methyl butyl acetate
  • «beta»-Methyl butyl acetate
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Physical Properties

Property Value Unit Source
μ 1.80 debye KDB
Δf -228.30 kJ/mol Joback Calculated Property
Δfgas -437.89 kJ/mol Joback Calculated Property
Δfus 13.15 kJ/mol Joback Calculated Property
Δvap 46.40 ± 0.20 kJ/mol NIST
log10WS [-1.92; -1.92]   Show Hide
log10WS -1.92 Aq. Sol...
log10WS -1.92 Estimat...
logPoct/wat 1.596 Crippen Calculated Property
McVol 116.930 ml/mol McGowan Calculated Property
NFPA Fire 3 KDB
NFPA Health 1 KDB
Pc 2760.00 ± 20.00 kPa NIST
Inp [836.00; 893.00]   Show Hide
Inp 861.32 NIST
Inp 858.00 NIST
Inp 857.80 NIST
Inp 862.00 NIST
Inp 859.70 NIST
Inp 859.00 NIST
Inp 867.00 NIST
Inp 854.00 NIST
Inp 866.00 NIST
Inp 862.00 NIST
Inp 867.00 NIST
Inp 866.00 NIST
Inp 866.00 NIST
Inp 865.00 NIST
Inp Outlier 836.00 NIST
Inp 859.00 NIST
Inp 883.00 NIST
Inp 878.00 NIST
Inp 876.00 NIST
Inp 869.00 NIST
Inp 876.00 NIST
Inp 877.00 NIST
Inp 876.00 NIST
Inp 862.00 NIST
Inp 876.00 NIST
Inp 875.00 NIST
Inp 876.00 NIST
Inp 855.50 NIST
Inp 851.00 NIST
Inp 876.00 NIST
Inp 876.00 NIST
Inp 860.00 NIST
Inp 855.00 NIST
Inp 883.00 NIST
Inp 875.00 NIST
Inp 876.00 NIST
Inp 878.00 NIST
Inp 867.00 NIST
Inp 884.00 NIST
Inp 874.60 NIST
Inp 875.00 NIST
Inp 876.00 NIST
Inp 876.00 NIST
Inp 858.00 NIST
Inp 858.00 NIST
Inp 858.00 NIST
Inp 859.00 NIST
Inp 855.00 NIST
Inp 856.00 NIST
Inp 859.00 NIST
Inp 860.00 NIST
Inp 853.00 NIST
Inp 853.00 NIST
Inp 885.00 NIST
Inp 853.00 NIST
Inp 875.70 NIST
Inp 874.00 NIST
Inp 873.00 NIST
Inp 875.00 NIST
Inp 855.00 NIST
Inp 881.00 NIST
Inp 878.00 NIST
Inp 876.00 NIST
Inp 872.00 NIST
Inp 867.00 NIST
Inp 859.00 NIST
Inp 877.00 NIST
Inp 876.00 NIST
Inp 858.00 NIST
Inp 870.00 NIST
Inp 876.00 NIST
Inp 879.00 NIST
Inp 883.00 NIST
Inp 865.00 NIST
Inp 878.00 NIST
Inp 876.00 NIST
Inp 852.00 NIST
Inp 878.00 NIST
Inp 881.00 NIST
Inp 875.00 NIST
Inp 875.00 NIST
Inp 878.00 NIST
Inp 877.00 NIST
Inp 877.00 NIST
Inp 875.00 NIST
Inp 882.60 NIST
Inp 876.00 NIST
Inp 865.00 NIST
Inp 878.00 NIST
Inp 878.00 NIST
Inp 858.00 NIST
Inp 864.00 NIST
Inp 876.00 NIST
Inp 875.00 NIST
Inp 880.00 NIST
Inp 865.00 NIST
Inp 886.00 NIST
Inp 867.00 NIST
Inp 860.00 NIST
Inp 860.00 NIST
Inp 878.00 NIST
Inp 864.00 NIST
Inp 860.00 NIST
Inp 876.00 NIST
Inp 853.00 NIST
Inp 856.00 NIST
Inp 850.00 NIST
Inp 856.00 NIST
Inp 857.00 NIST
Inp 860.00 NIST
Inp 860.00 NIST
Inp 866.00 NIST
Inp 866.00 NIST
Inp 860.00 NIST
Inp 861.00 NIST
Inp 860.00 NIST
Inp 852.00 NIST
Inp 849.00 NIST
Inp 864.00 NIST
Inp 882.00 NIST
Inp 880.00 NIST
Inp 864.00 NIST
Inp 886.00 NIST
Inp 866.00 NIST
Inp 884.00 NIST
Inp Outlier 893.00 NIST
Inp 884.00 NIST
Inp 851.00 NIST
Inp 876.00 NIST
Inp 875.00 NIST
Inp 852.00 NIST
Inp 876.00 NIST
Inp 851.00 NIST
Inp 871.00 NIST
Inp 878.00 NIST
Inp 859.00 NIST
Inp 867.00 NIST
Inp Outlier 843.00 NIST
Inp 875.00 NIST
Inp 860.00 NIST
Inp 882.00 NIST
Inp 876.00 NIST
Inp Outlier 843.00 NIST
Inp Outlier 843.00 NIST
Inp 876.00 NIST
Inp 878.00 NIST
Inp 853.00 NIST
Inp 876.00 NIST
Inp 860.00 NIST
Inp 876.00 NIST
Inp 860.00 NIST
Inp 882.00 NIST
Inp 878.00 NIST
Inp 878.00 NIST
Inp 860.00 NIST
Inp 880.00 NIST
Inp 877.00 NIST
Inp 849.00 NIST
Inp 859.00 NIST
Inp 880.00 NIST
Inp 880.00 NIST
Inp 847.00 NIST
Inp 854.00 NIST
Inp 859.00 NIST
Inp 884.00 NIST
Inp 855.00 NIST
Inp 858.00 NIST
Inp 853.00 NIST
I [1096.00; 1168.00]   Show Hide
I 1131.00 NIST
I Outlier 1096.00 NIST
I 1135.00 NIST
I 1125.00 NIST
I 1126.00 NIST
I 1126.00 NIST
I 1124.00 NIST
I 1126.00 NIST
I 1130.00 NIST
I 1120.00 NIST
I 1102.00 NIST
I 1105.00 NIST
I 1117.00 NIST
I 1121.00 NIST
I 1126.00 NIST
I 1111.00 NIST
I 1130.00 NIST
I 1131.00 NIST
I 1101.00 NIST
I 1115.00 NIST
I 1121.00 NIST
I 1132.00 NIST
I 1143.00 NIST
I 1123.00 NIST
I 1126.00 NIST
I 1125.00 NIST
I 1112.00 NIST
I 1134.00 NIST
I 1114.00 NIST
I 1125.00 NIST
I 1139.00 NIST
I 1121.00 NIST
I 1117.00 NIST
I 1118.00 NIST
I 1115.00 NIST
I 1107.00 NIST
I 1116.00 NIST
I 1126.00 NIST
I 1126.00 NIST
I 1118.00 NIST
I 1119.00 NIST
I 1123.00 NIST
I 1127.00 NIST
I 1123.00 NIST
I 1120.00 NIST
I 1120.00 NIST
I 1115.00 NIST
I 1115.00 NIST
I 1117.00 NIST
I 1117.00 NIST
I 1116.00 NIST
I 1127.00 NIST
I 1125.00 NIST
I 1127.00 NIST
I 1137.00 NIST
I 1132.00 NIST
I 1132.00 NIST
I 1112.00 NIST
I 1118.00 NIST
I 1113.00 NIST
I 1113.00 NIST
I 1125.00 NIST
I 1132.00 NIST
I 1125.00 NIST
I 1129.00 NIST
I 1115.00 NIST
I 1132.00 NIST
I 1125.00 NIST
I 1114.00 NIST
I 1122.00 NIST
I 1128.00 NIST
I 1128.00 NIST
I 1114.00 NIST
I 1119.00 NIST
I 1122.00 NIST
I 1125.00 NIST
I 1116.00 NIST
I 1112.00 NIST
I 1140.00 NIST
I 1147.00 NIST
I 1111.00 NIST
I 1102.00 NIST
I 1137.00 NIST
I 1102.00 NIST
I 1124.00 NIST
I 1129.00 NIST
I 1105.00 NIST
I 1128.00 NIST
I 1103.00 NIST
I 1147.00 NIST
I 1110.00 NIST
I 1133.00 NIST
I 1118.00 NIST
I 1134.00 NIST
I 1120.00 NIST
I 1118.00 NIST
I 1130.00 NIST
I 1128.00 NIST
I 1132.00 NIST
I 1112.00 NIST
I 1108.00 NIST
I 1143.00 NIST
I 1128.00 NIST
I 1142.00 NIST
I 1128.00 NIST
I 1128.00 NIST
I 1101.00 NIST
I 1101.00 NIST
I 1130.00 NIST
I 1140.00 NIST
I 1110.00 NIST
I 1110.00 NIST
I 1118.00 NIST
I 1118.00 NIST
I 1122.00 NIST
I 1122.00 NIST
I 1114.00 NIST
I 1110.00 NIST
I 1127.00 NIST
I 1127.00 NIST
I 1127.00 NIST
I 1127.00 NIST
I 1129.00 NIST
I 1124.00 NIST
I 1124.00 NIST
I Outlier 1165.00 NIST
I Outlier 1166.00 NIST
I Outlier 1167.00 NIST
I 1113.00 NIST
I 1132.00 NIST
I 1123.00 NIST
I 1132.00 NIST
I 1135.00 NIST
I 1122.00 NIST
I Outlier 1098.00 NIST
I 1116.00 NIST
I 1136.00 NIST
I 1117.00 NIST
I 1130.00 NIST
I 1125.00 NIST
I 1136.00 NIST
I 1110.00 NIST
I 1111.00 NIST
I 1131.00 NIST
I 1115.00 NIST
I 1132.00 NIST
I 1143.00 NIST
I 1121.00 NIST
I 1110.00 NIST
I 1136.00 NIST
I 1126.00 NIST
I 1100.00 NIST
I 1114.00 NIST
I 1114.00 NIST
I Outlier 1168.00 NIST
I 1110.00 NIST
I 1115.00 NIST
I 1110.00 NIST
Tboil [415.15; 415.70] K Show Hide
Tboil 415.70 K KDB
Tboil 415.24 K Effect ...
Tboil 415.15 K Isobari...
Tc [586.10; 599.33] K Show Hide
Tc 599.00 K KDB
Tc 586.10 ± 0.60 K NIST
Tc 599.33 ± 6.00 K NIST
Tfus [189.53; 194.60] K Show Hide
Tfus 194.60 K KDB
Tfus 189.53 K Aq. Sol...
Vc 0.446 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [238.73; 301.45] J/mol×K [435.41; 615.76] Show Hide
Cp,gas 238.73 J/mol×K 435.41 Joback Calculated Property
Cp,gas 250.17 J/mol×K 465.47 Joback Calculated Property
Cp,gas 261.22 J/mol×K 495.53 Joback Calculated Property
Cp,gas 271.87 J/mol×K 525.58 Joback Calculated Property
Cp,gas 282.12 J/mol×K 555.64 Joback Calculated Property
Cp,gas 291.98 J/mol×K 585.70 Joback Calculated Property
Cp,gas 301.45 J/mol×K 615.76 Joback Calculated Property
η [0.0004810; 0.0009400] Pa×s [288.15; 343.15] Show Hide
η 0.0009400 Pa×s 288.15 Densiti...
η 0.0008880 Pa×s 293.15 Density...
η 0.0008270 Pa×s 298.15 Density...
η 0.0008040 Pa×s 298.15 Densiti...
η 0.0007810 Pa×s 298.15 Densiti...
η 0.0007410 Pa×s 303.15 Thermop...
η 0.0007730 Pa×s 303.15 Density...
η 0.0007240 Pa×s 308.15 Density...
η 0.0007470 Pa×s 308.15 Densiti...
η 0.0007040 Pa×s 308.15 Densiti...
η 0.0006780 Pa×s 313.15 Density...
η 0.0006490 Pa×s 313.15 Thermop...
η 0.0006270 Pa×s 318.15 Densiti...
η 0.0006380 Pa×s 318.15 Density...
η 0.0006010 Pa×s 323.15 Density...
η 0.0005670 Pa×s 328.15 Density...
η 0.0005360 Pa×s 333.15 Density...
η 0.0005070 Pa×s 338.15 Density...
η 0.0004810 Pa×s 343.15 Density...
ΔvapH [44.30; 46.80] kJ/mol [291.50; 366.00] Show Hide
ΔvapH 46.80 ± 0.20 kJ/mol 291.50 NIST
ΔvapH 46.40 kJ/mol 332.50 NIST
ΔvapH 45.10 kJ/mol 340.50 NIST
ΔvapH 44.30 kJ/mol 366.00 NIST
Pvap [50.00; 100.00] kPa [391.07; 413.46] Show Hide
Pvap 50.00 kPa 391.07 Isobari...
Pvap 100.00 kPa 413.46 Isobari...
n0 [1.39750; 1.39893]   [293.20; 298.15] Show Hide
n0 1.39760 293.20 Experim...
n0 1.39750 298.15 Applica...
n0 1.39770 298.15 Isobari...
n0 1.39842 298.15 Vapor-L...
n0 1.39893 298.15 Isobari...
ρl [833.30; 876.00] kg/m3 [288.00; 333.15] Show Hide
ρl 876.00 kg/m3 288.00 KDB
ρl 872.90 kg/m3 293.15 Experim...
ρl 872.49 kg/m3 293.20 Liquid-...
ρl 867.36 kg/m3 298.15 Volumet...
ρl 868.00 kg/m3 298.15 Experim...
ρl 867.91 kg/m3 298.15 Refract...
ρl 866.70 kg/m3 298.20 Experim...
ρl 853.30 kg/m3 313.15 Experim...
ρl 852.64 kg/m3 313.20 Liquid-...
ρl 833.30 kg/m3 333.15 Experim...
γ [0.02; 0.03] N/m [288.15; 358.15] Show Hide
γ 0.03 N/m 288.15 Densiti...
γ 0.02 N/m 298.15 Densiti...
γ 0.02 N/m 308.15 Densiti...
γ 0.02 N/m 318.15 Densiti...
γ 0.02 N/m 328.15 Densiti...
γ 0.02 N/m 338.15 Densiti...
γ 0.02 N/m 348.15 Densiti...
γ 0.02 N/m 358.15 Densiti...

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboil [365.29; 431.61] K [20.00; 160.01] Show Hide
Tboil 365.29 K 20.00 Vapor L...
Tboil 376.06 K 29.98 Vapor L...
Tboil 384.31 K 40.01 Vapor L...
Tboil 391.07 K 49.99 Vapor L...
Tboil 396.76 K 60.00 Vapor L...
Tboil 401.72 K 70.00 Vapor L...
Tboil 406.18 K 80.01 Vapor L...
Tboil 410.24 K 90.00 Vapor L...
Tboil 413.90 K 100.01 Vapor L...
Tboil 417.15 K 110.00 Vapor L...
Tboil 420.43 K 119.99 Vapor L...
Tboil 423.46 K 130.00 Vapor L...
Tboil 426.33 K 139.99 Vapor L...
Tboil 429.05 K 149.99 Vapor L...
Tboil 431.61 K 160.01 Vapor L...
Tboilr 415.20 K 101.00 NIST

Datasets

Mass density, kg/m3

Fixed Measured
Temperature, K - Liquid Pressure, kPa - Liquid Mass density, kg/m3 - Liquid
298.15 100.00 867.3
Reference

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.63] kPa [311.22; 438.68] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.53486e+01
Coefficient B-3.83541e+03
Coefficient C-5.65620e+01
Temperature range, min.311.22
Temperature range, max.438.68
Pvap 1.33 kPa 311.22 Calculated Property
Pvap 2.95 kPa 325.38 Calculated Property
Pvap 6.02 kPa 339.54 Calculated Property
Pvap 11.49 kPa 353.71 Calculated Property
Pvap 20.66 kPa 367.87 Calculated Property
Pvap 35.32 kPa 382.03 Calculated Property
Pvap 57.73 kPa 396.19 Calculated Property
Pvap 90.72 kPa 410.36 Calculated Property
Pvap 137.69 kPa 424.52 Calculated Property
Pvap 202.63 kPa 438.68 Calculated Property
Pvap [2.06e-05; 2676.19] kPa [194.65; 599.00] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A7.60348e+01
Coefficient B-7.92872e+03
Coefficient C-8.76739e+00
Coefficient D3.24333e-06
Temperature range, min.194.65
Temperature range, max.599.00
Pvap 2.06e-05 kPa 194.65 Calculated Property
Pvap 7.38e-03 kPa 239.58 Calculated Property
Pvap 0.33 kPa 284.51 Calculated Property
Pvap 4.44 kPa 329.43 Calculated Property
Pvap 28.83 kPa 374.36 Calculated Property
Pvap 115.89 kPa 419.29 Calculated Property
Pvap 336.66 kPa 464.22 Calculated Property
Pvap 779.09 kPa 509.14 Calculated Property
Pvap 1532.08 kPa 554.07 Calculated Property
Pvap 2676.19 kPa 599.00 Calculated Property

Similar Compounds

1-Butanol, 3-methyl-, propanoate. Chloroacetic acid 3-methylbutyl ester. Bromoacetic acid, 3-methylbutyl ester. Isopentyl iodoacetate. Propan-1,3-dioic acid, di[3-methylbutyl] ester. Acetic acid, 3-methylpentyl ester. Dichloroacetic acid 3-methylbutyl ester. Butanoic acid, 3-methyl-, 3-methylbutyl ester. Acetic acid, dibromo, 3-methylbutyl ester. Acetic acid, trifluoro-, 3-methylbutyl ester. Propanoic acid, 2-methyl-, 3-methylbutyl ester. Trichloroacetic acid 3-methylbutyl ester. Acetic acid, tribromo, 3-methylbutyl ester. Succinic acid, di(3-methylbutyl) ester. Butanoic acid, 3-methylbutyl ester.

Find more compounds similar to 1-Butanol, 3-methyl-, acetate.

Mixtures

Find more mixtures with 1-Butanol, 3-methyl-, acetate.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.