ChemicalBook--->CAS DataBase List--->18829-55-5

18829-55-5

18829-55-5 Structure

18829-55-5 Structure
IdentificationMore
[Name]

trans-2-Heptenal
[CAS]

18829-55-5
[Synonyms]

2-HEPTEN-1-AL
2-HEPTENAL
(E)-2-HEPTEN-1-AL
FEMA 3165
HEPT-2(TRANS)-ENAL
T2 HEPTENAL
TIMTEC-BB SBB006612
TRANS-2-HEPTEN-1-AL
TRANS-2-HEPTENAL
(2E)-2-Heptenal
(2E)-Heptenal
(e)-2-heptena
(E)-2-Heptenal
2-trans-Heptenal
3-Butylacrolein
beta-Butylacrolein
hept-(E)-2-enal
Hept-2(E)-enal
Hept-trans-2-enal
n-Hept-trans-2-enal
[EINECS(EC#)]

242-608-0
[Molecular Formula]

C7H12O
[MDL Number]

MFCD00007010
[Molecular Weight]

112.17
[MOL File]

18829-55-5.mol
Chemical PropertiesBack Directory
[Appearance]

clear colorless to light yellow liquid
[Melting point ]

-53.35°C (estimate)
[Boiling point ]

90-91 °C50 mm Hg(lit.)
[density ]

0.857 g/mL at 25 °C(lit.)
[vapor density ]

>1 (vs air)
[FEMA ]

3165
[refractive index ]

n20/D 1.450(lit.)
[Fp ]

128 °F
[storage temp. ]

Refrigerator (+4°C) + Flammables area
[form ]

neat
[color ]

Colorless to Light yellow to Light orange
[Odor]

at 1.00 % in dipropylene glycol. pungent green vegetable fresh fatty
[biological source]

synthetic
[Odor Type]

green
[JECFA Number]

1360
[BRN ]

1700822
[InChI]

1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
[InChIKey]

NDFKTBCGKNOHPJ-AATRIKPKSA-N
[SMILES]

[H]C(=O)\C([H])=C(/[H])CCCC
[LogP]

2.11
[CAS DataBase Reference]

18829-55-5(CAS DataBase Reference)
[NIST Chemistry Reference]

2-Heptenal, (E)-(18829-55-5)
[EPA Substance Registry System]

2-Heptenal, (2E)- (18829-55-5)
Safety DataBack Directory
[Symbol(GHS) ]

Flame (GHS02)Skull and Crossbones (GHS06)
GHS02,GHS06
[Signal word ]

Danger
[Hazard statements ]

H226-H302+H332-H311-H317
[Precautionary statements ]

P210-P233-P280-P301+P312-P303+P361+P353-P304+P340+P312
[Hazard Codes ]

Xn,Xi
[Risk Statements ]

R10:Flammable.
R20/21:Harmful by inhalation and in contact with skin .
R43:May cause sensitization by skin contact.
[Safety Statements ]

S16:Keep away from sources of ignition-No smoking .
S36/37:Wear suitable protective clothing and gloves .
[RIDADR ]

UN 1988 3/PG 3
[WGK Germany ]

3
[RTECS ]

MJ8795000
[F ]

10-23
[Hazard Note ]

Irritant
[TSCA ]

TSCA listed
[HazardClass ]

3.2
[PackingGroup ]

III
[HS Code ]

29121900
[Storage Class]

3 - Flammable liquids
[Hazard Classifications]

Acute Tox. 3 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Flam. Liq. 3
Skin Sens. 1
Hazard InformationBack Directory
[Chemical Properties]

clear colorless to light yellow liquid
[Uses]

trans-2-Heptenal is found in the scent-gland secretion of Oebalus pugnax (rice stink bug). trans-2-Heptenal is also an odour active compound found in guava.
[Definition]

ChEBI: (E)-hept-2-enal is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde.
[Synthesis Reference(s)]

Journal of the American Chemical Society, 108, p. 452, 1986 DOI: 10.1021/ja00263a015
Tetrahedron Letters, 21, p. 3987, 1980 DOI: 10.1016/S0040-4039(00)92851-X
[General Description]

trans-2-Heptenal is a volatile flavor constituent identified in heated butter and tomato.
Spectrum DetailBack Directory
[Spectrum Detail]

trans-2-Heptenal(18829-55-5)1HNMR
trans-2-Heptenal(18829-55-5)Raman
trans-2-Heptenal(18829-55-5)IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

18829-55-5(sigmaaldrich)
[TCI AMERICA]

trans-2-Heptenal,>95.0%(GC)(18829-55-5)
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