Substances (GSRS)

(±)-3-METHYLPENTANOIC ACID

Also: .BETA.-METHYLVALERIC ACID, 3-METHYL VALERIC ACID, 3-METHYLPENTANOIC ACID +8

chemicalUNII 85FS4Y39LJ
Open FDA's page for this record
Substance class
chemical
Definition type
PRIMARY
Definition level
COMPLETE
Uuid
4c085319-bb39-4ae6-bac3-52b2425ce643
Version
6
UNII
85FS4Y39LJ
Codes
  1. Uuid
    ee11afd1-4a4c-4173-b790-0cc0f97adefc
    Code
    3-METHYLPENTANOIC ACID
    Comments
    JECFA|FUNCTIONAL CLASSIFICATION|Flavouring Agent
    Type
    PRIMARY
    Url
    http://apps.who.int/food-additives-contaminants-jecfa-database/chemical.aspx?chemID=5206
    Code system
    JECFA EVALUATION
    References
    c988135b-85dc-465c-9e0f-25f95dffbfa9
  2. Uuid
    f8803866-7a28-4de6-9776-c1442f896270
    Code
    105-43-1
    Type
    PRIMARY
    Url
    https://commonchemistry.cas.org/detail?cas_rn=105-43-1
    Code system
    CAS
    References
    c988135b-85dc-465c-9e0f-25f95dffbfa9, 5e8f0040-706d-4270-87c3-19640a962ea8
  3. Uuid
    9136e749-1763-4ac5-81bc-418a0167b675
    Code
    203-297-7
    Type
    PRIMARY
    Url
    https://echa.europa.eu/substance-information/-/substanceinfo/100.002.998
    Code system
    ECHA (EC/EINECS)
    References
    c988135b-85dc-465c-9e0f-25f95dffbfa9
  4. Uuid
    0c3baf4a-6744-4181-93c0-ae365af4d071
    Code
    7755
    Type
    PRIMARY
    Url
    https://pubchem.ncbi.nlm.nih.gov/compound/7755
    Code system
    PUBCHEM
    References
    c988135b-85dc-465c-9e0f-25f95dffbfa9
  5. Uuid
    ce88d6f6-0bfc-4d54-8342-ee740c00442e
    Code
    85FS4Y39LJ
    Type
    PRIMARY
    Code system
    FDA UNII
  6. Uuid
    ef4fbbef-dd35-0c82-72ec-08d9e6dbb46d
    Code
    166883
    Type
    PRIMARY
    Url
    https://www.ebi.ac.uk/chebi/chebiOntology.do?chebiId=CHEBI:166883
    Code system
    CHEBI
    References
    db68960d-d603-4a10-951c-a19237122481
  7. Uuid
    636f75ba-5911-12b6-3e83-481c93542802
    Code
    DTXSID20861716
    Type
    PRIMARY
    Url
    https://comptox.epa.gov/dashboard/chemical/details/DTXSID20861716
    Code system
    EPA CompTox
    References
    db68960d-d603-4a10-951c-a19237122481
  8. Uuid
    6afe2bc3-fdc6-0c67-20d3-a825cc16228e
    Code
    422
    Type
    PRIMARY
    Url
    https://www.fao.org/food/food-safety-quality/scientific-advice/jecfa/jecfa-flav/details/en/c/422/
    Code system
    JECFA MONOGRAPH
    References
    759e4127-2beb-de3d-3558-e02823a72a80
Names
  1. Uuid
    a708c355-51f7-44a2-8167-b91aa1e66b81
    Name
    (±)-3-METHYLPENTANOIC ACID
    StdName
    (+/-)-3-METHYLPENTANOIC ACID
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    b86d0c93-0e93-44eb-a296-c09362e153a7, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  2. Uuid
    64adedd3-d2d4-4b21-93e8-34a2c65d92b5
    Name
    .BETA.-METHYLVALERIC ACID
    StdName
    .BETA.-METHYLVALERIC ACID
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    dcf55851-4d0f-4db6-8804-11966e98e068, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  3. Uuid
    4ae5e3c9-86f4-4141-9dd6-22c8c8114525
    Name
    3-METHYL VALERIC ACID
    StdName
    3-METHYL VALERIC ACID
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    1adc5636-2af4-400a-970d-9305c10064eb, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  4. Uuid
    9adc7f9e-042d-410a-b27d-33866f760ba1
    Name
    3-METHYLPENTANOIC ACID
    StdName
    3-METHYLPENTANOIC ACID
    Type
    sys
    Preferred
    false
    Display name
    true
    Languages
    en
    References
    e6e35276-7085-46ca-8d01-ea518b3741e2, 22310797-81de-4448-89ef-4e4d47f9847f, dcf55851-4d0f-4db6-8804-11966e98e068, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  5. Uuid
    6dbea9e2-3149-4ad4-b920-3b5f054a84da
    Name
    3-METHYLPENTANOIC ACID [FHFI]
    StdName
    3-METHYLPENTANOIC ACID [FHFI]
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    e6e35276-7085-46ca-8d01-ea518b3741e2, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  6. Uuid
    7bf099cd-c648-47f2-b7b3-c23254f09c93
    Name
    3-METHYLPENTANOIC ACID, (±)-
    StdName
    3-METHYLPENTANOIC ACID, (+/-)-
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    b86d0c93-0e93-44eb-a296-c09362e153a7, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  7. Uuid
    8d93b469-a567-44bb-83a3-6e2b93793eae
    Name
    3-METHYLVALERIC ACID
    StdName
    3-METHYLVALERIC ACID
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c717f86e-e6b9-49b6-a96d-0686d0db0004, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  8. Uuid
    68c21e3a-2ceb-4ad3-8d95-641bbc793de8
    Name
    BUTYLACETIC ACID, SEC-
    StdName
    BUTYLACETIC ACID, SEC-
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    dcf55851-4d0f-4db6-8804-11966e98e068, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  9. Uuid
    263a7364-8cde-4502-8466-06fcfda95b6b
    Name
    FEMA NO. 3437
    StdName
    FEMA NO. 3437
    Type
    cd
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    dcf55851-4d0f-4db6-8804-11966e98e068, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  10. Uuid
    a5f48d45-aa6e-4cf5-bfc3-1b75f7d4ef5d
    Name
    PENTANOIC ACID, 3-METHYL-
    StdName
    PENTANOIC ACID, 3-METHYL-
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    dcf55851-4d0f-4db6-8804-11966e98e068, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  11. Uuid
    d10603fa-312d-457d-9a4e-21ea5b6a0d80
    Name
    VALERIC ACID, .BETA.-METHYL-
    StdName
    VALERIC ACID, .BETA.-METHYL-
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    b4ab38e8-b9b8-4529-8e92-314d2c2af40d, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
  12. Uuid
    3f8649f9-7e7a-4ec2-89c4-2c63933cc5f4
    Name
    VALERIC ACID, 3-METHYL-
    StdName
    VALERIC ACID, 3-METHYL-
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    b4ab38e8-b9b8-4529-8e92-314d2c2af40d, eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
References
  1. Uuid
    dcf55851-4d0f-4db6-8804-11966e98e068
    Citation
    CHEMID
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE, AUTO_SELECTED
  2. Uuid
    eb8e9490-f3c5-48ca-b03c-e436c7cf43bd
    Citation
    CHEMID
    Doc type
    CHEMID
    Public domain
    true
    Tags
    NOMEN
  3. Uuid
    1adc5636-2af4-400a-970d-9305c10064eb
    Citation
    GRAS
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  4. Uuid
    b86d0c93-0e93-44eb-a296-c09362e153a7
    Citation
    FDA_SRS
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  5. Uuid
    e6e35276-7085-46ca-8d01-ea518b3741e2
    Citation
    FHFI
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  6. Uuid
    b4ab38e8-b9b8-4529-8e92-314d2c2af40d
    Citation
    SCIFINDER
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  7. Uuid
    c717f86e-e6b9-49b6-a96d-0686d0db0004
    Citation
    CFSAN
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  8. Uuid
    c988135b-85dc-465c-9e0f-25f95dffbfa9
    Citation
    SRS CODE IMPORT
    Doc type
    SRS
    Public domain
    true
    Document date
    1493391009000
    Tags
    NOMEN
  9. Uuid
    5f6d76f4-3448-4458-bef8-f9712ebc47a6
    Citation
    AN OVERVIEW OF THE EFFECTS OF TOBACCO INGREDIENTS ON SMOKE CHEMISTRY AND TOXICITY; FOOD AND CHEMICAL TOXICOLOGY; BAKER, RR; 42(SUPPL):53-83, 2004
    Url
    http://www.sciencedirect.com/science/article/pii/S0278691504000043
    Doc type
    JOURNAL ARTICLE
    Public domain
    true
    Tags
    NOMEN
  10. Uuid
    c547d2e2-f56c-4476-934d-2168d1b3b9df
    Citation
    SRS import [85FS4Y39LJ]
    Url
    http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=85FS4Y39LJ
    Doc type
    SRS
    Public domain
    true
    Document date
    1493391009000
    Tags
    NOMEN
  11. Uuid
    22310797-81de-4448-89ef-4e4d47f9847f
    Citation
    3-METHYLPENTANOIC ACID [FHFI]
    Doc type
    SRS_LOCATOR
    Public domain
    true
  12. Uuid
    db68960d-d603-4a10-951c-a19237122481
    Doc type
    SYSTEM
    Public domain
    true
  13. +2 more not shown
Moieties
  1. Uuid
    3584d740-3395-4b51-9884-1dc9079a65cb
    ID
    3584d740-3395-4b51-9884-1dc9079a65cb
    Smiles
    CCC(C)CC(=O)O
    Formula
    C6H12O2
    Atropisomerism
    No
    Charge
    0
    Count
    1
    Stereochemistry
    RACEMIC
    Defined stereo
    0
    Ez centers
    0
    Molecular weight
    116.1585
    Optical activity
    ( + / - )
    Stereo centers
    1
    Molfile

    Marvin 01132102512D 8 7 0 0 0 0 999 V2000 8.8186 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 -2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 -2.5156 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 7.3803 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -2.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END

    Count amount
    Type
    MOL RATIO
    Average
    1
    Units
    MOL RATIO
    Uuid
    e1d858e7-f74a-4ba5-b10c-96f4363fd282
Structure
ID
3749fc33-c936-4af4-93cb-8cdde4d844bc
Smiles
CCC(C)CC(=O)O
Formula
C6H12O2
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
RACEMIC
Defined stereo
0
Ez centers
0
Molecular weight
116.1585
Optical activity
( + / - )
Stereo centers
1
Molfile

Marvin 01132102572D 8 7 0 0 0 0 999 V2000 5.9597 -1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -2.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8186 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 -2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 -2.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 4 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 8 6 1 0 0 0 0 8 7 1 0 0 0 0 M END

References
c547d2e2-f56c-4476-934d-2168d1b3b9df, dcf55851-4d0f-4db6-8804-11966e98e068
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Data from openFDA, FDA's public API. FDA says not to rely on it to make decisions about medical care and to treat every result as unvalidated; confirm against FDA's own record and the product labeling. Not medical or legal advice.