各種合成橡膠的化學資料

皮膚科  王修含 醫師 整理

資料來源:美國NCBI PubChem資料庫
http://pubchem.ncbi.nlm.nih.gov/

1. 丁腈膠 Nitrile Rubber NBR
2. 乙丙膠 Ethylene propylene Rubber EPDM
3. 矽橡膠 Silicone Rubber SI
4. 丁苯膠 Styrene butadiene Rubber SBR
5. 氯丁膠 Polychloroprene Rubber CR
6. 丁基橡膠 Butyl Rubber
7. 聚氨酯膠 Polyurethane Rubber PU

各種合成橡膠的化學資料

1. 丁腈膠 Nitrile Rubber NBR
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=7855&loc=ec_rcs

Depositor-Supplied Synonyms: (Total: 73)



Properties Computed from Structure:
Molecular Weight53.06262 [g/mol]
Molecular FormulaC3H3N
XLogP0.3
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count0
Exact Mass53.026549
MonoIsotopic Mass53.026549
Topological Polar Surface Area23.8
Heavy Atom Count4
Formal Charge0
Complexity54.9
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: prop-2-enenitrile
Canonical SMILES: C=CC#N
InChI: InChI=1/C3H3N/c1-2-3-4/h2H,1H2


2.  乙丙膠 Ethylene propylene Rubber EPDM
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=6557&loc=ec_rcs

Drug and Chemical Information: (Total:1)         


Depositor-Supplied Synonyms: (Total: 62)



Properties Computed from Structure:
Molecular Weight68.11702 [g/mol]
Molecular FormulaC5H8
XLogP2.3
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count1
Exact Mass68.0626
MonoIsotopic Mass68.0626
Topological Polar Surface Area0
Heavy Atom Count5
Formal Charge0
Complexity51.1
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-methylbuta-1,3-diene
Canonical SMILES: CC(=C)C=C
InChI: InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3



3. 矽橡膠 Silicone Rubber SI
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=24771&loc=ec_rcs

Depositor-Supplied Synonyms: (Total: 214)
Display: Next 10 | All | Sort: Weight Alphabetic


Properties Computed from Structure:
Molecular Weight74.15394 [g/mol]
Molecular FormulaC2H6OSi
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count0
Exact Mass74.018791
MonoIsotopic Mass74.018791
Topological Polar Surface Area17.1
Heavy Atom Count4
Formal Charge0
Complexity29
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: dimethyl-oxosilane
Canonical SMILES: C[Si](=O)C
InChI: InChI=1/C2H6OSi/c1-4(2)3/h1-2H3



4. 丁苯膠 Styrene butadiene Rubber SBR
有兩種資料:
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=62697&loc=ec_rcs
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=6850752&loc=ec_rcs

第一種:http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=62697&loc=ec_rcs
Depositor-Supplied Synonyms: (Total: 135)



Properties Computed from Structure:
Molecular Weight158.23956 [g/mol]
Molecular FormulaC12H14
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count2
Exact Mass158.10955
MonoIsotopic Mass158.10955
Topological Polar Surface Area0
Heavy Atom Count12
Formal Charge0
Complexity89.1
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2


Descriptors Computed from Structure:
IUPAC Name: buta-1,3-diene; ethenylbenzene
Canonical SMILES: C=CC=C.C=CC1=CC=CC=C1
InChI: InChI=1/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2


第二種:http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=6850752&loc=ec_rcs
Depositor-Supplied Synonyms: (Total: 97)



Properties Computed from Structure:
Molecular Weight188.3086 [g/mol]
Molecular FormulaC14H20
XLogP5.8
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count5
Exact Mass188.156501
MonoIsotopic Mass188.156501
Topological Polar Surface Area0
Heavy Atom Count14
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: [(E)-oct-5-en-3-yl]benzene
Canonical SMILES: CCC=CCC(CC)C1=CC=CC=C1
Isomeric SMILES: CC\C=C\CC(CC)C1=CC=CC=C1
InChI: InChI=1/C14H20/c1-3-5-7-10-13(4-2)14-11-8-6-9-12-14/h5-9,11-13H,3-4,
10H2,1-2H3/b7-5+




5. 氯丁膠 Polychloroprene Rubber CR
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=31369&loc=ec_rcs

Depositor-Supplied Synonyms: (Total: 48)



Properties Computed from Structure:
Molecular Weight88.5355 [g/mol]
Molecular FormulaC4H5Cl
XLogP1.7
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count1
Exact Mass88.007978
MonoIsotopic Mass88.007978
Topological Polar Surface Area0
Heavy Atom Count5
Formal Charge0
Complexity54.7
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-chlorobuta-1,3-diene
Canonical SMILES: C=CC(=C)Cl
InChI: InChI=1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2


6. 丁基橡膠 Butyl Rubber
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=62703&loc=ec_rcs

Depositor-Supplied Synonyms: (Total: 18)



Properties Computed from Structure:
Molecular Weight124.22334 [g/mol]
Molecular FormulaC9H16
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count1
Exact Mass124.125201
MonoIsotopic Mass124.125201
Topological Polar Surface Area0
Heavy Atom Count9
Formal Charge0
Complexity74.1
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2


Descriptors Computed from Structure:
IUPAC Name: 2-methylbuta-1,3-diene; 2-methylprop-1-ene
Canonical SMILES: CC(=C)C.CC(=C)C=C
InChI: InChI=1/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3


7. 聚氨酯膠 Polyurethane Rubber PU
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=114729&loc=ec_rcs
Depositor-Supplied Synonyms: (Total: 33)



Properties Computed from Structure:
Molecular Weight548.58214 [g/mol]
Molecular FormulaC27H36N2O10
H-Bond Donor6
H-Bond Acceptor12
Rotatable Bond Count13
Exact Mass548.236995
MonoIsotopic Mass548.236995
Topological Polar Surface Area214
Heavy Atom Count39
Formal Charge0
Complexity469
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count4


Descriptors Computed from Structure:
IUPAC Name: butane-1,4-diol; ethane-1,2-diol; hexanedioic acid;
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
Canonical SMILES: C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO.C(CO)O
InChI: InChI=1/C15H10N2O2.C6H10O4.C4H10O2.C2H6O2/c18-10-16-14-5-1-12(2-6-14)9-
13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6;3-1-2-4/h1-
8H,9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-4H,1-2H2/f/h;7,9H;;

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