Angelic anhydride
Properties
- Molecular formula
- C10H14O3
- Molar mass
- 182.22 g/mol
- Exact mass
- 182.0943 Da
- logP
- 1.99Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
- Double bonds
- Z, ZE/Z, in SMILES order
Hazards
Danger
- H290 May be corrosive to metals100% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
- H318 Causes serious eye damage50% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, P501
Identifiers
CAS number
94487-74-8SMILES
C/C=C(\C(=O)OC(=O)/C(=C\C)/C)/CInChIKey
LIHLSLRANKCHLV-SFECMWDFSA-NInChI
InChI=1S/C10H14O3/c1-5-7(3)9(11)13-10(12)8(4)6-2/h5-6H,1-4H3/b7-5-,8-6-Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.03 (q, J = 6.8 Hz, 2H), 1.71 (d, J = 6.8 Hz, 6H), 1.71 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 161.8, 137.2, 129.2, 17.2, 17.2.[M + H]+
[M + H]+ Calcd for C10H15O3 183.1016[M + Na]+
[M + Na]+ Calcd for C10H14NaO3 205.0835[M − H]−
[M − H]− Calcd for C10H13O3 181.0870Elemental analysis
Anal. Calcd for C10H14O3: C, 65.92; H, 7.74.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with Angelic anhydride
Similar compounds
Methyl tiglate6622-76-067 % similar
Ethyl tiglate5837-78-559 % similar
3-Methyl-3-penten-2-one565-62-850 % similar
Citraconic anhydrides616-02-450 % similar
Benzyl tiglate37526-88-847 % similar
(Z)-3-Hexenyl tiglate67883-79-847 % similar
cis-α,β-Dimethylacrylic acid565-63-946 % similar
Tiglic acid80-59-146 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.