heptanal (aldehyde C-7)
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IUPAC name :heptanal
InChI :InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChIKey :FXHGMKSSBGDXIY-UHFFFAOYAJ
SMILES :CCCCCCC=O
cas number :111-71-7
% from :92.00% to 97.00%
(EINECS) number :203-898-4
beilstein number :1560236
fema number :2540
coe number :117
jecfa number :95
fl. number :05.031
molar refractivity :34.66 ± 0.3 cm3
parachor :319.5 ± 4.0 cm3
index of refraction :1.405 ± 0.02
surface tension :26.0 ± 3.0 dyne/cm
density :0.807 ± 0.06 g/cm3
polarizability :13.74 ± 0.5 10-24cm3
XlogP : 2.90
molecular weight : 114.1854600 (IUPAC)
formula :C7 H14 O
BioActivity Analysis :48421997
NMR Predictor :Predict
 
 
IUPAC name :2-methylhexanal
InChI :InChI=1/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3
InChIKey :BHVGMUDWABJNRC-UHFFFAOYAZ
SMILES :CCCCC(C)C=O
cas number :925-54-2
% from :3.00% to 8.00%
(EINECS) number :213-118-4
fl. number :05.164
molar refractivity :34.62 ± 0.3 cm3
parachor :316.9 ± 4.0 cm3
index of refraction :1.403 ± 0.02
surface tension :24.9 ± 3.0 dyne/cm
density :0.805 ± 0.06 g/cm3
polarizability :13.72 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 114.1854600 (IUPAC)
formula :C7 H14 O
NMR Predictor :Predict
 
 
export tariff code :2912.30.0000
fda reg :172.515
Suppliers :
Advanced Biotech :heptanal
95% min. natural
Odor:  Citrus, Sharp
Cargill :HEPTANAL
natural, Kosher
Odor:  Very Strong, Fatty, Harsh, Pungent
Fleurchem :aldehyde C-7
Fontarome :1-HEPTANAL
Odor:  Harsh, pungent
Frutarom :HEPTANAL (ALDEHYDEC7,HEPTALDEHYDE)
≥96.00%, NI, Kosher
Odor:  Aldehydic, Fatty, Oily, Powerful, Rancid
Suggested Uses: Coffee, Dairy Products, Hard Fruits, Savoury, Soft Fruits
Inoue :HEPTANAL
Moellhausen :aldehyde C7
95% min. nature identical kosher
Mooreganics :Heptanal
Natural (Organic Compliant)
Odor:  Penetrating, sweet, oily, nutty, woody--fruity on dilution
Penta :aldehyde C-7
Penta :heptanal
natural
Robertet :Aldehyde C7
naturel
SAFC Global® :Heptanal
≥92%, FCC
Odor:  oily; woody; fatty; fruity; nutty
SAFC Global® :Heptanal
≥92%, natural, FCC, Kosher
Odor:  oily; woody; fatty; fruity; nutty
organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		fresh aldehydic fatty green herbal wine-lee ozone
Luebke, William tgsc, (1984)
odor sample from :Givaudan Corporation
substantivity :12  Hour(s)
properties :
appearence :colorless clear liquid
assay : 92.00 to 100.00 %   
additional assay information :2-methylhexanal: 3% - 8%
Food Chemicals Codex Listed :Yes
specific gravity :0.81400 to 0.81900 @ 25.00 °C.
pounds per gallon - calc. : 6.773 to 6.815
refractive index :1.41200 to 1.42000 @ 20.00 °C.
melting point : -43.00 to -42.00 °C. @ 760.00 mm Hg
boiling point : 152.00 to 153.00 °C. @ 760.00 mm Hg
boiling point : 74.00 to 75.00 °C. @ 50.00 mm Hg
acid value : 10.00  max.  KOH/g
vapor pressure :3.52000 mm/Hg @ 25.00 °C.
vapor density :3.9 ( Air = 1 )
flash point : 95.00  °F.  TCC  ( 35.00 °C. )
logP (o/w) : 2.50
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    3200.00  mg/kg

Intraperitoneal-Rat    1600.00  mg/kg

Oral-Mouse    3200.00  mg/kg

Intraperitoneal-Mouse    400.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  gm/kg

Inhalation Toxicity(LC50) : 
  Inhalation-Rat  >18400.00  mg/m3/4H
  
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for heptanal (aldehyde C-7) fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for heptanal (aldehyde C-7) flavor usage levels up to :
  5.0000 ppm in the flavor.
safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3056
 
WGK Germany :1
 
 
 
 
heptanal
(EINECS) number :203-898-4
RTECS :MI6900000 for cas# 111-71-7
chemidplus :000111717
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :111-71-7
dtp/nci :2190
 
 
 
2-methylhexanal
(EINECS) number :213-118-4
chemidplus :000925542
EPA Substance Registry Services :925-54-2
references :
 
heptanal
fl. number :05.031
jecfa number :95
NIST Chemistry WebBook :3825811892
pubchem :151259
Flavornet :111-71-7
 
2-methylhexanal
fl. number :05.164
NIST Chemistry WebBook :3636100872
pubchem :679987
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 aldehyde C-7
 enanthal
 enanthaldehyde
 enanthic aldehyde
 enanthole
 heptaldehyde
N-heptaldehyde
N-heptanal
 heptanaldehyde
 heptyl aldehyde
N-heptyl aldehyde
 oenanthal
 oenanthaldehyde
 oenanthic aldehyde
 oenanthol
soluble in :
 alcohol
 fixed oils
 water, 1250 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
6-acetoxydihydrotheaspiraneFL/FR
alpha-amyl cinnamyl formateFL/FR
 basil absolute sweetFL/FR
 benzyl alcoholFL/FR
isobutyl angelateFL/FR
isobutyl heptanoateFL/FR
isobutyl methyl ketoneFL/FR
isobutyl quinolineFR
2-sec-butyl thiazoleFL/FR
4-butyl thiazoleFL
alpha-campholenic aldehydeFL/FR
 chamomile oilFL/FR
 cinnamyl formateFL/FR
 citronellyl ethoxalateFR
(-)-cubenol 
 cuminaldehydeFL/FR
isocyclogeraniolFR
 dihydrorose oxideFR
 dill weed oilFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl benzyl carbinyl formateFL/FR
2,4-dimethyl-3-cyclohexene-1-methanolFR
 dipentene terpene hydrocarbon byproductsFR
 ethyl 4-pentenoateFL/FR
 fig leaf absoluteFL
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 green heptenalFR
 heptanolFL/FR
 herbal cyclohexaneFR
 herbal dioxaneFR
 herbal heptaneFR
(E,E)-2,4-hexadien-1-ol 
(E)-4-hexen-1-olFL
(Z)-4-hexen-1-olFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl oxyacetaldehydeFR
 hexyl hexanoateFL/FR
 hop absoluteFL/FR
 hop oilFL/FR
 ivy leaf absoluteFR
 linalyl formateFL/FR
 linalyl octanoateFL/FR
 lychee mercaptan acetateFL/FR
(E)-6-methyl-3-hepten-2-oneFL/FR
 neryl formateFL/FR
 nonisyl formateFR
 ocean propanalFL/FR
(E)-2-octen-1-alFL/FR
3-octen-1-yl acetateFL/FR
 origanum oilFL/FR
 origanum oil turkeyFL/FR
 ozone propanalFR
2-pentyl cyclopentanoneFR
 perillaldehydeFL/FR
isophytolFL/FR
2-propyl thiazoleFL
isopulegolFL/FR
 rose butanoateFL/FR
 rose pyranFR
 seaweed absoluteFL/FR
 tagete flower oil rwandaFL/FR
 tagete oilFL/FR
 tagete oil CO2 extractFL/FR
 theaspiraneFL/FR
alpha-thujene 
 timber dioxolaneFR
 treemoss absoluteFR
 tricyclodecyl acetateFR
 tropical indeneFR
 viridiflorolFL/FR
 wormwood oilFL/FR
potential uses :
 almond
 apple
 chypre
 clary sage
 diffusion
 fruit
 ginger
 green
 herbal
 hyacinth jacinthe
 nut
 orange bitter orange
 orange blossom fleur d'oranger
 ozone
natural occurrence in :    note
data pagecerastium candidissimum corr. oil greece @ 4.70% S
 clary sage S
 hyacinth S
 lemon  
data pagemangrove bark red oil cuba @ trace% S
data pagenarcissus absolute @ 0.77% S
 orange bitter orange S
data pageosmanthus absolute @ trace% S
PbMdrice cooked rice  
 rose  
data pagerose oil otto bulgaria @ 0.09% S
 strawberry S
 ylang ylang S

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