AG0016JD

122-40-7 | 2-Benzylideneheptanal

AG0016JD

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CAS Number	122-40-7
Catalog Number	AG0016JD(AGN-PC-0JKLT0)
Chemical Name	2-Benzylideneheptanal
FEMA Number	2061
IUPAC Name	2-benzylideneheptanal
InChI	InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
InChI Key	HMKKIXGYKWDQSV-UHFFFAOYSA-N
MDL Number	MFCD00006988
Molecular Formula	C14H18O
Molecular Weight	202.2921
SMILES	C(C1=CC=CC=C1)=C(C=O)CCCCC
Synonyms	2-pentylcinnamaldehyde, alpha-amylcinnamic aldehyde, alpha-Amylcinnamaldehyde, 122-40-7, Amylcinnamaldehyde, Heptanal, 2-(phenylmethylene)-, alpha-Pentylcinnamaldehyde, DSSTox_CID_9157, DSSTox_RID_78688, DSSTox_GSID_29157, CAS-122-40-7, 2-Propenal, 3-phenyl-, monopentyl deriv., alpha-Amylcinnamic aldehyde, NCGC00166216-01, 1331-92-6, ACMC-1BPFX, 2-Amyl-3-phenylacrylaldehyde, KSC492Q8D, 2-Amyl-3-phenyl-2-propenal, SCHEMBL113320, AC1L1L57, CHEMBL3183519, DTXSID8029157, CTK3J2881, CTK6D5956, HMKKIXGYKWDQSV-UHFFFAOYSA-N, Tox21_112352, Tox21_202051, Tox21_303598, ANW-17980, AKOS028108415, Tox21_112352_1, MCULE-7184251597, NCGC00257288-01, NCGC00259600-01, NCGC00274076-01, AN-22870, NCI60_022351, DB-041667, (2Z)-2-PENTYL-3-PHENYLACRYLALDEHYDE, A0851, FT-0621703, 2-Benzylideneheptanal, Jasminal, Jasminaldehyde, Pentylcinnamaldehyde, Amylcinnamal, Flomine, Amyl cinnamal, Jasmine aldehyde, 2-Pentylcinnamaldehyde, Amyl cinnamic aldehyde, 2- benzylideneheptanal, Cinnamaldehyde, pentyl-, 2 - benzylideneheptanal, alpha-Amyl cinnamaldehyde, 2-(Phenylmethylene)heptanal, alpha-Amylcinnamicaldehyde, Amylcinnamic acid aldehyde, Heptanal, 2-benzylidene-, alpha-Amyl-beta-phenylacrolein, UNII-WC51CA3418, heptanal, 2-phenylmethylene)-, .alpha.-Amyl cinnamic aldehyde, FEMA No. 2061, CCRIS 1342, alpha-Pentyl-beta-phenylacrolein, 2-AMYL CINNAMIC ALDEHYDE, HSDB 8003, C14H18O, alpha-Amylcinnamaldehyde (natural), CINNAMALDEHYDE, alpha-PENTYL-, CID31209, NSC 6649, Cinnamaldehyde, monopentyl derivative, EINECS 204-541-5, EINECS 215-565-0, C14-H18-O, BRN 0511292, HEPTANAL, 2-(PHENYLMETHYLENE)-,, AI3-00658, 2-Propenal, 3-phenyl-, monopentyl derivative, 2-07-00-00310 (Beilstein Handbook Reference), alpha-Amylcinnamaldehyde, 97%, mixture of cis and trans - 100ML 100ml,

Complexity	199
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	202.136g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	202.297g/mol
Monoisotopic Mass	202.136g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	1
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 3082

Certificate of Analysis

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