Cas no 100535-50-0 (Heptanoic acid, 2-amino-3-butyl-)
100535-50-0 structure
Product Name:Heptanoic acid, 2-amino-3-butyl-
CAS No:100535-50-0
MF:C10H21NO2
MW:187.27924323082
CID:135915
PubChem ID:239818
Update Time:2025-04-19
Heptanoic acid, 2-amino-3-butyl- Chemical and Physical Properties
Names and Identifiers
-
- Heptanoic acid, 2-amino-3-butyl-
- 2-amino-3-butylheptanoic acid
- Di-n-Butylglycine
- 100535-50-0
- NSC-45484
- dibutylglycine
- DTXSID80286401
- NSC45484
- Heptanoic acid,2-amino-3-butyl-
- 23590-03-6
- 2-(dibutylamino)acetic acid
- SCHEMBL185611
-
- Inchi： 1S/C10H21NO2/c1-3-5-7-11(8-6-4-2)9-10(12)13/h3-9H2,1-2H3,(H,12,13)
- InChI Key： NSZZKYYCIQQWKE-UHFFFAOYSA-N
- SMILES： OC(CN(CCCC)CCCC)=O
Computed Properties
- Exact Mass: 201.17299
- Monoisotopic Mass: 187.157228913g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 8
- Complexity: 129
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.1
- Topological Polar Surface Area: 40.5?2
Experimental Properties
- Density: 0.962±0.06 g/cm3(Predicted)
- Boiling Point: 311.2±25.0 °C(Predicted)
- PSA: 63.32
- pka: 2.57±0.28(Predicted)
Heptanoic acid, 2-amino-3-butyl- Related Literature
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Weixuan Zeng,Ouissam El Bakouri,Henrik Ottosson Chem. Sci., 2021,12, 6159-6171
-
Yu Long,Bing Yuan,Jianrui Niu,Xin Tong,Jiantai Ma New J. Chem., 2015,39, 1179-1185
-
Eunkyung Choi,Minjoo Ryu,Haeri Lee,Ok-Sang Jung Dalton Trans., 2017,46, 4595-4601
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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