Cas no 72635-33-7 (3a(1H)-Pentalenecarboxylicacid, 2,3,4,6a-tetrahydro-1-methyl-, methyl ester, (1a,3ab,6ab)- (9CI))
72635-33-7 structure
Product Name:3a(1H)-Pentalenecarboxylicacid, 2,3,4,6a-tetrahydro-1-methyl-, methyl ester, (1a,3ab,6ab)- (9CI)
CAS No:72635-33-7
MF:C11H16O2
MW:180.243543624878
CID:570030
PubChem ID:329507
Update Time:2025-04-19
3a(1H)-Pentalenecarboxylicacid, 2,3,4,6a-tetrahydro-1-methyl-, methyl ester, (1a,3ab,6ab)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3a(1H)-Pentalenecarboxylicacid, 2,3,4,6a-tetrahydro-1-methyl-, methyl ester, (1a,3ab,6ab)- (9CI)
- methyl 1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate
- AC1L74WP
- NSC312798
- NSC-312798
- 72635-33-7
- DTXSID10317212
-
- Inchi： 1S/C11H16O2/c1-8-5-7-11(10(12)13-2)6-3-4-9(8)11/h3-4,8-9H,5-7H2,1-2H3
- InChI Key： LUFRKHIGSKGKFX-UHFFFAOYSA-N
- SMILES： O(C)C(C12CC=CC1C(C)CC2)=O
Computed Properties
- Exact Mass: 180.11508
- Monoisotopic Mass: 180.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 257
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
- LogP: 2.15180
3a(1H)-Pentalenecarboxylicacid, 2,3,4,6a-tetrahydro-1-methyl-, methyl ester, (1a,3ab,6ab)- (9CI) Related Literature
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
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Shivani Sharma,Chia-Ming Wu,Ranjit T. Koodali,N. Rajesh RSC Adv., 2016,6, 26668-26678
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Mei Zhang,Jingjing Guo,Tingting Liu,Zhanyu He,Majeed Irfan,Zujin Zhao,Zhuo Zeng J. Mater. Chem. C, 2020,8, 14919-14924
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