1.0
2010-04-08 22:09:59 UTC
2019-11-26 03:06:09 UTC
FDB012084
Methyl butyrate
Found in many fruits, e.g. apple juice, apricot, blackberry, nectarine etc., also present in cheeses, butter, milk, white wine, coffee and black tea. Flavouring ingredient
Butanoic acid, methyl ester
Butyrate methyl ester
Butyric acid, methyl ester
Methyl butanoate
Methyl butyrate
Methyl ester of butanoic acid
Methyl n-butanoate
Methyl n-butyrate
n-Butyric acid methyl ester
C5H10O2
102.1317
102.068079564
methyl butanoate
methyl butyrate
623-42-7
CCCC(=O)OC
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
UUIQMZJEGPQKFD-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
Fatty acid methyl esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aliphatic acyclic compounds
Carbonyl compounds
Hydrocarbon derivatives
Methyl esters
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid methyl ester
Hydrocarbon derivative
Methyl ester
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Wax monoesters
logp
1.22
logs
-0.56
solubility
2.82e+01 g/l
melting_point
Mp -95°
logp
1.07
pka_strongest_basic
-7
iupac
methyl butanoate
average_mass
102.1317
mono_mass
102.068079564
smiles
CCCC(=O)OC
formula
C5H10O2
inchi
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
inchikey
UUIQMZJEGPQKFD-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
26.64
polarizability
11.33
rotatable_bond_count
3
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::EiMs
1705
Specdb::MsIr
6332
Specdb::MsIr
6333
Specdb::CMs
2645
Specdb::CMs
27260
Specdb::CMs
28352
Specdb::CMs
28973
Specdb::CMs
29307
Specdb::CMs
101431
Specdb::CMs
101432
Specdb::CMs
101433
Specdb::CMs
101434
Specdb::CMs
167595
Specdb::NmrOneD
4215
Specdb::NmrOneD
123458
Specdb::NmrOneD
123459
Specdb::NmrOneD
123460
Specdb::NmrOneD
123461
Specdb::NmrOneD
123462
Specdb::NmrOneD
123463
Specdb::NmrOneD
123464
Specdb::NmrOneD
123465
Specdb::NmrOneD
123466
Specdb::NmrOneD
123467
Specdb::NmrOneD
123468
Specdb::NmrOneD
123469
Specdb::NmrOneD
123470
Specdb::NmrOneD
123471
Specdb::NmrOneD
123472
Specdb::NmrOneD
123473
Specdb::NmrOneD
123474
Specdb::NmrOneD
123475
Specdb::NmrOneD
123476
Specdb::NmrOneD
123477
Specdb::MsMs
96885
Specdb::MsMs
96886
Specdb::MsMs
96887
Specdb::MsMs
161481
Specdb::MsMs
161482
Specdb::MsMs
161483
Specdb::MsMs
2444581
Specdb::MsMs
2444582
Specdb::MsMs
2444583
Specdb::MsMs
2521001
Specdb::MsMs
2521002
Specdb::MsMs
2521003
HMDB33890
#<Reference:0x0000555670b33578>
Alcoholic beverages
Unknown
generic
Anatidae
Type 1
specific
Anatidae
8830
Apple
Type 1
specific
Malus pumila
283210
Arabica coffee
Type 1
specific
Coffea arabica
13443
Asian pear
Type 1
specific
Pyrus pyrifolia
3767
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Black tea
Type 1
Blackberry
Type 1
specific
Rubus
Blackcurrant
Type 1
specific
Ribes nigrum
78511
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Coffee and coffee products
Unknown
generic
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Evergreen blackberry
Type 1
specific
Rubus laciniatus
Fig
Type 1
specific
Ficus carica
3494
Fruits
Unknown
generic
Green tea
Type 1
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Herbal tea
Type 1
Horse
Type 1
specific
Equus caballus
9796
Lowbush blueberry
Type 1
specific
Vaccinium angustifolium
472369
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Milk (Cow)
Type 2
specific
0.02
0.03
0.01
mg/100 g
Milk and milk products
Unknown
generic
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Papaya
Type 1
specific
Carica papaya
3649
Pheasant
Type 1
specific
Phasianus colchicus
9054
Pineapple
Type 1
specific
Ananas comosus
4615
Pomes
Unknown
generic
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Red tea
Type 1
Robusta coffee
Type 1
specific
Coffea canephora
49390
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Sweet cherry
Type 1
specific
Prunus avium
42229
Sweet orange
Type 1
specific
Citrus sinensis
2711
0.0055
0.0055
0.0055
mg/100 g
Tea
Type 1
specific
Camellia sinensis
4442
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823
apple
banana
ether
fruit
fruity
pineapple
sweet
flavor
936
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
perfumery
1206
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.